GENERAL INFO

Title: 000219684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128698
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: -614.573035358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5860 0.5897 -1.9057 2.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1678 -73.8701 -71.7191 -2.9806 -10.2015 1.5163

JOB |

Energies

Energy Value Units
SCF Done: -614.573023393 Eh
Zero-point correction 0.235424 Eh
Thermal correction to Energy 0.250586 Eh
Thermal correction to Enthalpy 0.251530 Eh
Thermal correction to Gibbs Free Energy 0.190771 Eh
Sum of electronic and zero-point Energies -614.337600 Eh
Sum of electronic and thermal Energies -614.322437 Eh
Sum of electronic and thermal Enthalpies -614.321493 Eh
Sum of electronic and thermal Free Energies -614.382252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6197 -1.8172 0.7981 2.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5140 -71.2595 -74.3984 11.3187 3.6474 -0.2216

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