GENERAL INFO

Title: 56__bicyclo_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477605
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C16H25BN
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -704.015128790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0847 17.7850 -2.7350 19.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6678 -25.3594 -93.8597 22.3610 -5.5952 -18.6508

JOB |

Energies

Energy Value Units
SCF Done: -704.015128790 Eh
Zero-point correction 0.395331 Eh
Thermal correction to Energy 0.411777 Eh
Thermal correction to Enthalpy 0.412721 Eh
Thermal correction to Gibbs Free Energy 0.351885 Eh
Sum of electronic and zero-point Energies -703.619798 Eh
Sum of electronic and thermal Energies -703.603352 Eh
Sum of electronic and thermal Enthalpies -703.602408 Eh
Sum of electronic and thermal Free Energies -703.663244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0847 17.7850 -2.7350 19.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6678 -25.3594 -93.8597 22.3610 -5.5952 -18.6508

JOB |

Energies

Energy Value Units
SCF Done: -704.152961035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1972 17.8403 -2.8174 19.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4241 -26.1164 -94.9750 22.5821 -5.6064 -19.0796

JOB |

Energies

Energy Value Units
SCF Done: -704.152961035 Eh
Zero-point correction 0.393179 Eh
Thermal correction to Energy 0.409618 Eh
Thermal correction to Enthalpy 0.410562 Eh
Thermal correction to Gibbs Free Energy 0.349976 Eh
Sum of electronic and zero-point Energies -703.759782 Eh
Sum of electronic and thermal Energies -703.743343 Eh
Sum of electronic and thermal Enthalpies -703.742399 Eh
Sum of electronic and thermal Free Energies -703.802985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1972 17.8403 -2.8174 19.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4241 -26.1164 -94.9750 22.5821 -5.6064 -19.0796

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