GENERAL INFO

Title: 000220338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133540
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: -929.302514819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9840 1.2211 1.5274 2.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3595 -133.6877 -132.8941 3.3574 5.1380 -3.9278

JOB |

Energies

Energy Value Units
SCF Done: -929.302410924 Eh
Zero-point correction 0.454400 Eh
Thermal correction to Energy 0.476678 Eh
Thermal correction to Enthalpy 0.477623 Eh
Thermal correction to Gibbs Free Energy 0.404754 Eh
Sum of electronic and zero-point Energies -928.848011 Eh
Sum of electronic and thermal Energies -928.825732 Eh
Sum of electronic and thermal Enthalpies -928.824788 Eh
Sum of electronic and thermal Free Energies -928.897657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9869 1.0194 -1.6678 2.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3114 -132.7158 -133.8704 -2.6050 5.5105 3.8889

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