GENERAL INFO

Title: 000137684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -613.335188639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1241 0.4912 -0.4726 0.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5254 -75.8323 -74.8292 3.5700 -0.6194 -0.6121

JOB |

Energies

Energy Value Units
SCF Done: -613.335165856 Eh
Zero-point correction 0.210675 Eh
Thermal correction to Energy 0.225441 Eh
Thermal correction to Enthalpy 0.226385 Eh
Thermal correction to Gibbs Free Energy 0.165973 Eh
Sum of electronic and zero-point Energies -613.124491 Eh
Sum of electronic and thermal Energies -613.109725 Eh
Sum of electronic and thermal Enthalpies -613.108780 Eh
Sum of electronic and thermal Free Energies -613.169193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0937 -0.3493 -0.5913 0.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2378 -75.2643 -75.8075 0.3644 -2.3968 0.6598

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