GENERAL INFO

Title: B+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330983
Program: Gaussian 16 ES64L-G16RevA.03
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: -781.561101532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6493 -3.4960 0.0338 5.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0115 -111.9364 -113.6721 -3.4879 -4.1413 1.0547

JOB |

Energies

Energy Value Units
SCF Done: -781.561101532 Eh
Zero-point correction 0.485380 Eh
Thermal correction to Energy 0.509109 Eh
Thermal correction to Enthalpy 0.510053 Eh
Thermal correction to Gibbs Free Energy 0.431376 Eh
Sum of electronic and zero-point Energies -781.075721 Eh
Sum of electronic and thermal Energies -781.051992 Eh
Sum of electronic and thermal Enthalpies -781.051048 Eh
Sum of electronic and thermal Free Energies -781.129725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6493 -3.4960 0.0338 5.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0115 -111.9364 -113.6721 -3.4879 -4.1413 1.0547

Report data Creative Commons License
This HTML file Creative Commons License