GENERAL INFO

Title: AzorellolideCPCoops_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328438
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31O2
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: -930.851558870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6259 3.2499 -1.8101 7.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2923 -109.3431 -126.9599 6.8408 -5.8975 0.8675

JOB |

Energies

Energy Value Units
SCF Done: -930.851558870 Eh
Zero-point correction 0.480112 Eh
Thermal correction to Energy 0.502040 Eh
Thermal correction to Enthalpy 0.502984 Eh
Thermal correction to Gibbs Free Energy 0.431492 Eh
Sum of electronic and zero-point Energies -930.371447 Eh
Sum of electronic and thermal Energies -930.349519 Eh
Sum of electronic and thermal Enthalpies -930.348575 Eh
Sum of electronic and thermal Free Energies -930.420067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6259 3.2499 -1.8101 7.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2923 -109.3431 -126.9599 6.8408 -5.8975 0.8675

Report data Creative Commons License
This HTML file Creative Commons License