GENERAL INFO

Title: 000236536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O2
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: -929.320232888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9417 -0.4021 -1.0023 3.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4028 -125.3548 -132.9804 -4.2224 12.3491 -1.4311

JOB |

Energies

Energy Value Units
SCF Done: -929.320279536 Eh
Zero-point correction 0.457034 Eh
Thermal correction to Energy 0.478541 Eh
Thermal correction to Enthalpy 0.479485 Eh
Thermal correction to Gibbs Free Energy 0.408496 Eh
Sum of electronic and zero-point Energies -928.863246 Eh
Sum of electronic and thermal Energies -928.841739 Eh
Sum of electronic and thermal Enthalpies -928.840795 Eh
Sum of electronic and thermal Free Energies -928.911784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9471 -0.3804 0.9953 3.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8058 -125.4431 -132.9519 4.5951 12.3862 1.3749

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