GENERAL INFO

Title: 000008334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1006.63745673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5054 0.8704 0.8927 1.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3957 -136.6266 -150.3899 7.0860 -2.5765 -1.1302

JOB |

Energies

Energy Value Units
SCF Done: -1006.63745203 Eh
Zero-point correction 0.486024 Eh
Thermal correction to Energy 0.511807 Eh
Thermal correction to Enthalpy 0.512751 Eh
Thermal correction to Gibbs Free Energy 0.429338 Eh
Sum of electronic and zero-point Energies -1006.151428 Eh
Sum of electronic and thermal Energies -1006.125645 Eh
Sum of electronic and thermal Enthalpies -1006.124701 Eh
Sum of electronic and thermal Free Energies -1006.208114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4953 -0.8547 0.9138 1.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7122 -136.3831 -150.5515 7.0699 2.5337 0.9037

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