GENERAL INFO

Title: 000006786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1079.63456114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7129 2.3428 -1.5094 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5416 -137.0977 -144.0740 11.6999 -14.9076 -0.3690

JOB |

Energies

Energy Value Units
SCF Done: -1079.63441896 Eh
Zero-point correction 0.459310 Eh
Thermal correction to Energy 0.485885 Eh
Thermal correction to Enthalpy 0.486829 Eh
Thermal correction to Gibbs Free Energy 0.399096 Eh
Sum of electronic and zero-point Energies -1079.175109 Eh
Sum of electronic and thermal Energies -1079.148534 Eh
Sum of electronic and thermal Enthalpies -1079.147590 Eh
Sum of electronic and thermal Free Energies -1079.235323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9966 -2.2534 -1.0341 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6825 -133.2781 -144.7475 12.9336 12.5682 -0.0835

Report data Creative Commons License
This HTML file Creative Commons License