GENERAL INFO

Title: 000130620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1001.89222174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6446 0.7934 1.3796 1.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4603 -140.7533 -142.9324 -9.0217 -13.7395 -11.7266

JOB |

Energies

Energy Value Units
SCF Done: -1001.89216175 Eh
Zero-point correction 0.399078 Eh
Thermal correction to Energy 0.420901 Eh
Thermal correction to Enthalpy 0.421845 Eh
Thermal correction to Gibbs Free Energy 0.343469 Eh
Sum of electronic and zero-point Energies -1001.493083 Eh
Sum of electronic and thermal Energies -1001.471261 Eh
Sum of electronic and thermal Enthalpies -1001.470317 Eh
Sum of electronic and thermal Free Energies -1001.548693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6447 0.3837 -1.5448 1.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9449 -134.8960 -148.8409 4.8012 -15.0195 9.5865

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