GENERAL INFO

Title: 000239665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O2
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: -1004.22740459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4349 -135.4558 -147.6679 -18.2422 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1004.22740472 Eh
Zero-point correction 0.437378 Eh
Thermal correction to Energy 0.462378 Eh
Thermal correction to Enthalpy 0.463323 Eh
Thermal correction to Gibbs Free Energy 0.384988 Eh
Sum of electronic and zero-point Energies -1003.790027 Eh
Sum of electronic and thermal Energies -1003.765026 Eh
Sum of electronic and thermal Enthalpies -1003.764082 Eh
Sum of electronic and thermal Free Energies -1003.842417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6492 -136.2454 -147.6672 -19.0074 0.0002 0.0000

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