GENERAL INFO

Title: 000096203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -767.991449161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1895 1.4396 -2.7442 3.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1512 -87.1450 -101.3970 4.6252 -3.1221 -2.5010

JOB |

Energies

Energy Value Units
SCF Done: -767.991466594 Eh
Zero-point correction 0.280241 Eh
Thermal correction to Energy 0.298201 Eh
Thermal correction to Enthalpy 0.299146 Eh
Thermal correction to Gibbs Free Energy 0.231465 Eh
Sum of electronic and zero-point Energies -767.711226 Eh
Sum of electronic and thermal Energies -767.693265 Eh
Sum of electronic and thermal Enthalpies -767.692321 Eh
Sum of electronic and thermal Free Energies -767.760001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8529 2.2639 -2.2725 3.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2829 -88.6279 -102.0554 -3.5597 -1.4913 3.1238

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