GENERAL INFO

Title: 000118106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 4
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: -847.701416589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0304 -2.1151 -1.6664 2.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4162 -109.5879 -112.6101 7.9303 -2.4286 1.5949

JOB |

Energies

Energy Value Units
SCF Done: -847.701422832 Eh
Zero-point correction 0.354420 Eh
Thermal correction to Energy 0.375575 Eh
Thermal correction to Enthalpy 0.376519 Eh
Thermal correction to Gibbs Free Energy 0.302983 Eh
Sum of electronic and zero-point Energies -847.347003 Eh
Sum of electronic and thermal Energies -847.325848 Eh
Sum of electronic and thermal Enthalpies -847.324904 Eh
Sum of electronic and thermal Free Energies -847.398440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1995 -2.1270 -1.6387 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4816 -106.7280 -112.3519 8.8587 -3.2936 0.5226

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