GENERAL INFO

Title: A+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330969
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H33
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.553159126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8100 -7.1983 1.1295 8.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2430 -85.8538 -110.0945 -5.1691 -2.3610 -5.6591

JOB |

Energies

Energy Value Units
SCF Done: -781.553159126 Eh
Zero-point correction 0.482356 Eh
Thermal correction to Energy 0.507502 Eh
Thermal correction to Enthalpy 0.508446 Eh
Thermal correction to Gibbs Free Energy 0.425256 Eh
Sum of electronic and zero-point Energies -781.070803 Eh
Sum of electronic and thermal Energies -781.045657 Eh
Sum of electronic and thermal Enthalpies -781.044713 Eh
Sum of electronic and thermal Free Energies -781.127903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8100 -7.1983 1.1295 8.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2430 -85.8538 -110.0945 -5.1691 -2.3610 -5.6591

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