GENERAL INFO

Title: 000183738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113127
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: -930.284177662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4361 0.8978 0.8242 1.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2986 -139.2917 -137.2976 2.0489 -1.6696 6.7207

JOB |

Energies

Energy Value Units
SCF Done: -930.284140160 Eh
Zero-point correction 0.459747 Eh
Thermal correction to Energy 0.483472 Eh
Thermal correction to Enthalpy 0.484416 Eh
Thermal correction to Gibbs Free Energy 0.403696 Eh
Sum of electronic and zero-point Energies -929.824393 Eh
Sum of electronic and thermal Energies -929.800668 Eh
Sum of electronic and thermal Enthalpies -929.799724 Eh
Sum of electronic and thermal Free Energies -929.880445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4185 -1.1197 0.4966 1.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1161 -135.1043 -141.5786 1.0186 1.9867 -6.0096

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