GENERAL INFO

Title: 000221580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132731
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: -929.300254640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1583 -1.6819 0.5454 2.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0345 -133.8282 -137.7636 2.5853 0.0334 3.2268

JOB |

Energies

Energy Value Units
SCF Done: -929.300278069 Eh
Zero-point correction 0.455207 Eh
Thermal correction to Energy 0.477174 Eh
Thermal correction to Enthalpy 0.478118 Eh
Thermal correction to Gibbs Free Energy 0.406422 Eh
Sum of electronic and zero-point Energies -928.845071 Eh
Sum of electronic and thermal Energies -928.823104 Eh
Sum of electronic and thermal Enthalpies -928.822160 Eh
Sum of electronic and thermal Free Energies -928.893856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1501 1.7080 0.4776 2.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1443 -134.2349 -137.4989 2.6847 -0.1353 -3.4209

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