GENERAL INFO

Title: 41__borole_dimethylaniline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477831
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H16BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -546.402862808 Eh

Energy Value Units
HF -546.4028628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2247 -10.4691 0.9439 10.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4467 -110.0034 -86.6518 -55.8533 4.1986 1.6702

JOB |

Energies

Energy Value Units
SCF Done: -546.402862808 Eh

Energy Value Units
HF -546.4028628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2247 -10.4691 0.9439 10.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4467 -110.0034 -86.6518 -55.8533 4.1986 1.6702

JOB |

Energies

Energy Value Units
SCF Done: -546.282048606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1059 -10.2208 0.8959 10.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3230 -107.5358 -84.2200 -54.4074 4.0039 1.5938

JOB |

Energies

Energy Value Units
SCF Done: -546.282048606 Eh
Zero-point correction 0.258314 Eh
Thermal correction to Energy 0.271257 Eh
Thermal correction to Enthalpy 0.272202 Eh
Thermal correction to Gibbs Free Energy 0.218841 Eh
Sum of electronic and zero-point Energies -546.023734 Eh
Sum of electronic and thermal Energies -546.010791 Eh
Sum of electronic and thermal Enthalpies -546.009847 Eh
Sum of electronic and thermal Free Energies -546.063208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1059 -10.2208 0.8959 10.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3230 -107.5358 -84.2200 -54.4074 4.0039 1.5938

JOB |

Energies

Energy Value Units
SCF Done: -546.402939412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2315 -10.4852 0.9448 10.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3809 -110.0365 -86.6495 -55.9109 4.2003 1.6699

JOB |

Energies

Energy Value Units
SCF Done: -546.402939413 Eh
Zero-point correction 0.256724 Eh
Thermal correction to Energy 0.269714 Eh
Thermal correction to Enthalpy 0.270658 Eh
Thermal correction to Gibbs Free Energy 0.217085 Eh
Sum of electronic and zero-point Energies -546.146215 Eh
Sum of electronic and thermal Energies -546.133226 Eh
Sum of electronic and thermal Enthalpies -546.132281 Eh
Sum of electronic and thermal Free Energies -546.185854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2315 -10.4852 0.9448 10.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3809 -110.0365 -86.6495 -55.9109 4.2003 1.6699

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