GENERAL INFO

Title: 000061021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45163
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: -614.565602925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -4.2917 4.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1880 -70.1947 -73.0163 0.0004 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -614.565599135 Eh
Zero-point correction 0.235253 Eh
Thermal correction to Energy 0.248773 Eh
Thermal correction to Enthalpy 0.249717 Eh
Thermal correction to Gibbs Free Energy 0.196147 Eh
Sum of electronic and zero-point Energies -614.330346 Eh
Sum of electronic and thermal Energies -614.316826 Eh
Sum of electronic and thermal Enthalpies -614.315882 Eh
Sum of electronic and thermal Free Energies -614.369452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 4.2917 4.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1881 -70.1947 -73.3362 -0.0004 0.0000 0.0000

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