GENERAL INFO

Title: 000005057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3010
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: -1006.57725557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5509 2.0622 0.3545 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8926 -145.4855 -145.5022 -17.0864 -3.1998 -0.6052

JOB |

Energies

Energy Value Units
SCF Done: -1006.57724440 Eh
Zero-point correction 0.480840 Eh
Thermal correction to Energy 0.509042 Eh
Thermal correction to Enthalpy 0.509987 Eh
Thermal correction to Gibbs Free Energy 0.418375 Eh
Sum of electronic and zero-point Energies -1006.096404 Eh
Sum of electronic and thermal Energies -1006.068202 Eh
Sum of electronic and thermal Enthalpies -1006.067258 Eh
Sum of electronic and thermal Free Energies -1006.158870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5414 2.0842 0.2860 3.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9314 -145.5075 -145.4763 -17.1538 -2.6664 -0.6608

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