GENERAL INFO

Title: 000161504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -929.253294604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0847 0.9681 -0.9941 3.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2947 -133.8686 -131.8141 -2.5989 10.2123 1.6701

JOB |

Energies

Energy Value Units
SCF Done: -929.253393344 Eh
Zero-point correction 0.456799 Eh
Thermal correction to Energy 0.477956 Eh
Thermal correction to Enthalpy 0.478900 Eh
Thermal correction to Gibbs Free Energy 0.409380 Eh
Sum of electronic and zero-point Energies -928.796595 Eh
Sum of electronic and thermal Energies -928.775438 Eh
Sum of electronic and thermal Enthalpies -928.774494 Eh
Sum of electronic and thermal Free Energies -928.844014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1100 0.9633 -0.9184 3.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0669 -133.9299 -131.4131 -2.7784 9.8280 1.4259

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