GENERAL INFO

Title: 000288245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184286
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: -614.522985869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9370 -5.3218 2.7987 6.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2444 -78.8863 -74.1840 0.2273 4.8729 1.3161

JOB |

Energies

Energy Value Units
SCF Done: -614.522921791 Eh
Zero-point correction 0.237743 Eh
Thermal correction to Energy 0.250913 Eh
Thermal correction to Enthalpy 0.251857 Eh
Thermal correction to Gibbs Free Energy 0.199586 Eh
Sum of electronic and zero-point Energies -614.285179 Eh
Sum of electronic and thermal Energies -614.272009 Eh
Sum of electronic and thermal Enthalpies -614.271065 Eh
Sum of electronic and thermal Free Energies -614.323336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6920 -5.9781 2.4868 6.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1041 -78.3480 -74.3517 0.1660 4.7878 1.8080

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