GENERAL INFO

Title: 000288651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32
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: -856.307128728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0223 0.0900 0.0287 0.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8068 -133.3294 -134.6559 -0.3937 0.1365 -0.5223

JOB |

Energies

Energy Value Units
SCF Done: -856.307038805 Eh
Zero-point correction 0.485416 Eh
Thermal correction to Energy 0.505494 Eh
Thermal correction to Enthalpy 0.506438 Eh
Thermal correction to Gibbs Free Energy 0.438019 Eh
Sum of electronic and zero-point Energies -855.821623 Eh
Sum of electronic and thermal Energies -855.801545 Eh
Sum of electronic and thermal Enthalpies -855.800601 Eh
Sum of electronic and thermal Free Energies -855.869020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0228 0.0873 0.0363 0.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7921 -133.2674 -134.7358 -0.3989 0.0913 -0.3997

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