GENERAL INFO

Title: 000001780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -925.475008423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2748 1.1366 -1.0643 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1757 -124.0497 -127.9358 -0.0629 4.0408 2.2650

JOB |

Energies

Energy Value Units
SCF Done: -925.474994728 Eh
Zero-point correction 0.376768 Eh
Thermal correction to Energy 0.403116 Eh
Thermal correction to Enthalpy 0.404061 Eh
Thermal correction to Gibbs Free Energy 0.312527 Eh
Sum of electronic and zero-point Energies -925.098227 Eh
Sum of electronic and thermal Energies -925.071878 Eh
Sum of electronic and thermal Enthalpies -925.070934 Eh
Sum of electronic and thermal Free Energies -925.162468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3670 -1.1554 -0.9211 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6186 -124.1394 -127.6186 0.3121 -3.3466 -2.6777

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