GENERAL INFO

Title: 48__f_dimethylaniline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477974
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H12BF2N
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: -591.268398491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3666 -3.6071 1.0647 3.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2327 -77.2254 -71.8361 -17.9819 5.9443 -0.0648

JOB |

Energies

Energy Value Units
SCF Done: -591.261942699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1499 -5.6535 1.4819 5.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2996 -82.5113 -72.2106 -27.8033 8.0481 1.0225

JOB |

Energies

Energy Value Units
SCF Done: -591.261942699 Eh
Zero-point correction 0.191859 Eh
Thermal correction to Energy 0.203085 Eh
Thermal correction to Enthalpy 0.204029 Eh
Thermal correction to Gibbs Free Energy 0.155164 Eh
Sum of electronic and zero-point Energies -591.070084 Eh
Sum of electronic and thermal Energies -591.058858 Eh
Sum of electronic and thermal Enthalpies -591.057914 Eh
Sum of electronic and thermal Free Energies -591.106779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1499 -5.6535 1.4819 5.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2996 -82.5112 -72.2106 -27.8033 8.0481 1.0225

JOB |

Energies

Energy Value Units
SCF Done: -591.415602474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2375 -5.8523 1.6454 6.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4475 -85.6278 -74.7541 -28.1813 9.2405 1.4253

JOB |

Energies

Energy Value Units
SCF Done: -591.415602474 Eh
Zero-point correction 0.190175 Eh
Thermal correction to Energy 0.201571 Eh
Thermal correction to Enthalpy 0.202516 Eh
Thermal correction to Gibbs Free Energy 0.153138 Eh
Sum of electronic and zero-point Energies -591.225428 Eh
Sum of electronic and thermal Energies -591.214031 Eh
Sum of electronic and thermal Enthalpies -591.213087 Eh
Sum of electronic and thermal Free Energies -591.262465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2375 -5.8523 1.6454 6.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4475 -85.6278 -74.7541 -28.1813 9.2405 1.4253

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