GENERAL INFO

Title: 000088467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56470
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: -613.407585204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7760 -3.0079 -0.0224 3.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0062 -82.8458 -69.6113 1.1173 0.1066 -0.1576

JOB |

Energies

Energy Value Units
SCF Done: -613.407585265 Eh
Zero-point correction 0.212851 Eh
Thermal correction to Energy 0.226513 Eh
Thermal correction to Enthalpy 0.227458 Eh
Thermal correction to Gibbs Free Energy 0.170153 Eh
Sum of electronic and zero-point Energies -613.194734 Eh
Sum of electronic and thermal Energies -613.181072 Eh
Sum of electronic and thermal Enthalpies -613.180128 Eh
Sum of electronic and thermal Free Energies -613.237433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7709 -3.0093 -0.0051 3.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0328 -82.9526 -69.6088 -1.1448 0.1338 0.0107

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