GENERAL INFO

Title: 000034085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -968.575092582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8096 -0.8765 -0.7926 7.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3368 -136.5042 -136.3067 -1.9885 0.6735 0.6288

JOB |

Energies

Energy Value Units
SCF Done: -968.574975469 Eh
Zero-point correction 0.485218 Eh
Thermal correction to Energy 0.507792 Eh
Thermal correction to Enthalpy 0.508736 Eh
Thermal correction to Gibbs Free Energy 0.434317 Eh
Sum of electronic and zero-point Energies -968.089758 Eh
Sum of electronic and thermal Energies -968.067184 Eh
Sum of electronic and thermal Enthalpies -968.066239 Eh
Sum of electronic and thermal Free Energies -968.140658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8069 0.8840 -0.7994 7.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5569 -136.5667 -136.2717 -2.3046 -0.5626 -0.6303

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