GENERAL INFO

Title: 000139498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 3
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: -538.250822480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1115 0.6237 2.8158 3.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0560 -72.3883 -67.9489 -5.0070 -2.7104 0.3532

JOB |

Energies

Energy Value Units
SCF Done: -538.250826329 Eh
Zero-point correction 0.206992 Eh
Thermal correction to Energy 0.219753 Eh
Thermal correction to Enthalpy 0.220697 Eh
Thermal correction to Gibbs Free Energy 0.167226 Eh
Sum of electronic and zero-point Energies -538.043835 Eh
Sum of electronic and thermal Energies -538.031073 Eh
Sum of electronic and thermal Enthalpies -538.030129 Eh
Sum of electronic and thermal Free Energies -538.083601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9577 -1.5542 -2.4940 3.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5789 -70.1758 -71.2353 -4.9014 -2.4843 2.8807

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