GENERAL INFO

Title: 000086918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -769.197564081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7178 0.1168 -0.0026 1.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4665 -109.0041 -95.9639 -1.3283 -0.0275 -0.2929

JOB |

Energies

Energy Value Units
SCF Done: -769.197565315 Eh
Zero-point correction 0.301740 Eh
Thermal correction to Energy 0.321092 Eh
Thermal correction to Enthalpy 0.322036 Eh
Thermal correction to Gibbs Free Energy 0.249947 Eh
Sum of electronic and zero-point Energies -768.895825 Eh
Sum of electronic and thermal Energies -768.876473 Eh
Sum of electronic and thermal Enthalpies -768.875529 Eh
Sum of electronic and thermal Free Energies -768.947618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7181 -0.1129 -0.0001 1.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1471 -109.0066 -95.9572 -1.4177 -0.0248 0.0183

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