GENERAL INFO

Title: 000222191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4
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: -613.406824245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7678 1.6721 -0.8592 2.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0726 -72.3496 -74.1764 -2.0582 -2.2958 -2.3032

JOB |

Energies

Energy Value Units
SCF Done: -613.406822033 Eh
Zero-point correction 0.211118 Eh
Thermal correction to Energy 0.225826 Eh
Thermal correction to Enthalpy 0.226771 Eh
Thermal correction to Gibbs Free Energy 0.168801 Eh
Sum of electronic and zero-point Energies -613.195704 Eh
Sum of electronic and thermal Energies -613.180996 Eh
Sum of electronic and thermal Enthalpies -613.180052 Eh
Sum of electronic and thermal Free Energies -613.238021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8020 1.8640 0.0722 2.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1184 -70.9406 -75.6915 1.2482 -2.6425 0.5676

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