GENERAL INFO

Title: 000080169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -614.560891159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1949 0.7175 1.3994 1.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3392 -71.6612 -76.1511 -3.1855 -0.0165 3.8822

JOB |

Energies

Energy Value Units
SCF Done: -614.560872422 Eh
Zero-point correction 0.234256 Eh
Thermal correction to Energy 0.249705 Eh
Thermal correction to Enthalpy 0.250649 Eh
Thermal correction to Gibbs Free Energy 0.189174 Eh
Sum of electronic and zero-point Energies -614.326616 Eh
Sum of electronic and thermal Energies -614.311167 Eh
Sum of electronic and thermal Enthalpies -614.310223 Eh
Sum of electronic and thermal Free Energies -614.371698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 1.0436 -1.0688 1.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7834 -69.6042 -78.3053 -1.4274 -0.2997 -1.8103

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