GENERAL INFO

Title: 000051040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 3
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: -999.685960060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3810 2.2795 -1.2554 2.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5438 -132.8333 -143.7815 10.0757 -5.3170 -0.2767

JOB |

Energies

Energy Value Units
SCF Done: -999.685970443 Eh
Zero-point correction 0.366860 Eh
Thermal correction to Energy 0.389364 Eh
Thermal correction to Enthalpy 0.390308 Eh
Thermal correction to Gibbs Free Energy 0.313660 Eh
Sum of electronic and zero-point Energies -999.319111 Eh
Sum of electronic and thermal Energies -999.296607 Eh
Sum of electronic and thermal Enthalpies -999.295663 Eh
Sum of electronic and thermal Free Energies -999.372310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4583 -2.5515 -0.4404 2.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8487 -134.8417 -139.6273 -11.1127 -0.0919 5.4520

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