GENERAL INFO

Title: 000281072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O
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: -925.488620769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7412 -0.7469 -0.8365 1.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9212 -133.4784 -130.3129 2.3929 0.3091 2.7691

JOB |

Energies

Energy Value Units
SCF Done: -925.488589725 Eh
Zero-point correction 0.372179 Eh
Thermal correction to Energy 0.392373 Eh
Thermal correction to Enthalpy 0.393318 Eh
Thermal correction to Gibbs Free Energy 0.323752 Eh
Sum of electronic and zero-point Energies -925.116410 Eh
Sum of electronic and thermal Energies -925.096216 Eh
Sum of electronic and thermal Enthalpies -925.095272 Eh
Sum of electronic and thermal Free Energies -925.164838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7357 0.8154 0.7752 1.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9727 -132.9368 -130.7884 -2.4927 -0.0724 2.9893

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