GENERAL INFO

Title: 000009901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -966.106714235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9994 -0.1202 1.0184 5.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0761 -130.5967 -140.7300 1.8002 19.9082 -1.3194

JOB |

Energies

Energy Value Units
SCF Done: -966.106667868 Eh
Zero-point correction 0.437770 Eh
Thermal correction to Energy 0.459770 Eh
Thermal correction to Enthalpy 0.460714 Eh
Thermal correction to Gibbs Free Energy 0.389016 Eh
Sum of electronic and zero-point Energies -965.668898 Eh
Sum of electronic and thermal Energies -965.646898 Eh
Sum of electronic and thermal Enthalpies -965.645953 Eh
Sum of electronic and thermal Free Energies -965.717652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9992 -0.2216 1.0013 5.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1944 -130.4911 -140.7765 0.5591 20.0440 -0.6851

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