GENERAL INFO

Title: 000003011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 2
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: -931.661546966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3536 1.8720 -0.4523 1.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1299 -135.4874 -132.2811 -1.4317 0.5947 0.7767

JOB |

Energies

Energy Value Units
SCF Done: -931.661541976 Eh
Zero-point correction 0.492169 Eh
Thermal correction to Energy 0.519963 Eh
Thermal correction to Enthalpy 0.520907 Eh
Thermal correction to Gibbs Free Energy 0.428468 Eh
Sum of electronic and zero-point Energies -931.169373 Eh
Sum of electronic and thermal Energies -931.141579 Eh
Sum of electronic and thermal Enthalpies -931.140635 Eh
Sum of electronic and thermal Free Energies -931.233074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3988 1.8688 0.4264 1.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1016 -135.5798 -132.2887 1.1877 0.5740 -0.7910

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