GENERAL INFO

Title: 000112304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 1
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: -930.282420291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3825 0.7052 -0.7216 1.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6277 -138.0321 -139.9176 -8.1746 3.7555 -4.2821

JOB |

Energies

Energy Value Units
SCF Done: -930.282415760 Eh
Zero-point correction 0.459716 Eh
Thermal correction to Energy 0.484302 Eh
Thermal correction to Enthalpy 0.485246 Eh
Thermal correction to Gibbs Free Energy 0.399469 Eh
Sum of electronic and zero-point Energies -929.822699 Eh
Sum of electronic and thermal Energies -929.798113 Eh
Sum of electronic and thermal Enthalpies -929.797169 Eh
Sum of electronic and thermal Free Energies -929.882946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3762 0.7092 0.7297 1.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6238 -138.2101 -139.9278 8.5289 4.1157 4.1999

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