GENERAL INFO

Title: 000254555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.222744652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4953 0.0136 -1.6258 1.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6191 -99.8079 -95.1989 5.9212 2.0836 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -769.222685137 Eh
Zero-point correction 0.305327 Eh
Thermal correction to Energy 0.322100 Eh
Thermal correction to Enthalpy 0.323045 Eh
Thermal correction to Gibbs Free Energy 0.258741 Eh
Sum of electronic and zero-point Energies -768.917358 Eh
Sum of electronic and thermal Energies -768.900585 Eh
Sum of electronic and thermal Enthalpies -768.899641 Eh
Sum of electronic and thermal Free Energies -768.963944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4787 1.6053 0.2896 1.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4361 -95.9625 -99.6394 0.7813 5.8908 1.0434

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