GENERAL INFO

Title: 000196207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1232.98687470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6582 -3.0623 -0.6360 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8825 -173.8712 -161.4334 -21.0282 -16.4055 -9.0855

JOB |

Energies

Energy Value Units
SCF Done: -1232.98674496 Eh
Zero-point correction 0.509364 Eh
Thermal correction to Energy 0.535845 Eh
Thermal correction to Enthalpy 0.536789 Eh
Thermal correction to Gibbs Free Energy 0.453869 Eh
Sum of electronic and zero-point Energies -1232.477381 Eh
Sum of electronic and thermal Energies -1232.450900 Eh
Sum of electronic and thermal Enthalpies -1232.449956 Eh
Sum of electronic and thermal Free Energies -1232.532876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6428 -3.1232 0.3886 4.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4229 -175.1298 -160.0538 22.5743 -14.7104 8.1607

Report data Creative Commons License
This HTML file Creative Commons License