GENERAL INFO

Title: 000134874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70261
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: -1006.63107266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7653 -0.5515 -0.0690 2.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0465 -138.0733 -146.6816 -1.9642 23.7916 3.0759

JOB |

Energies

Energy Value Units
SCF Done: -1006.63107314 Eh
Zero-point correction 0.489605 Eh
Thermal correction to Energy 0.513330 Eh
Thermal correction to Enthalpy 0.514274 Eh
Thermal correction to Gibbs Free Energy 0.437807 Eh
Sum of electronic and zero-point Energies -1006.141468 Eh
Sum of electronic and thermal Energies -1006.117743 Eh
Sum of electronic and thermal Enthalpies -1006.116799 Eh
Sum of electronic and thermal Free Energies -1006.193267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7614 -0.5732 -0.0386 2.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9281 -138.1107 -147.1996 -2.4906 24.4168 3.2531

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