GENERAL INFO

Title: 000289558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O4
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: -614.485229398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4269 -68.8715 -73.2587 1.1431 -12.6161 -1.7415

JOB |

Energies

Energy Value Units
SCF Done: -614.485233247 Eh
Zero-point correction 0.231955 Eh
Thermal correction to Energy 0.247811 Eh
Thermal correction to Enthalpy 0.248755 Eh
Thermal correction to Gibbs Free Energy 0.187593 Eh
Sum of electronic and zero-point Energies -614.253279 Eh
Sum of electronic and thermal Energies -614.237423 Eh
Sum of electronic and thermal Enthalpies -614.236479 Eh
Sum of electronic and thermal Free Energies -614.297641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9520 -68.9078 -73.6970 1.2229 -12.5184 -1.2400

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