GENERAL INFO

Title: 000118086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108642
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: -613.395486989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2929 -1.1012 -1.1442 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0235 -69.7000 -75.7829 -5.9893 8.3101 7.4774

JOB |

Energies

Energy Value Units
SCF Done: -613.395501943 Eh
Zero-point correction 0.212201 Eh
Thermal correction to Energy 0.227175 Eh
Thermal correction to Enthalpy 0.228120 Eh
Thermal correction to Gibbs Free Energy 0.167034 Eh
Sum of electronic and zero-point Energies -613.183301 Eh
Sum of electronic and thermal Energies -613.168327 Eh
Sum of electronic and thermal Enthalpies -613.167382 Eh
Sum of electronic and thermal Free Energies -613.228468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2716 -1.1391 -1.1119 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9620 -69.1262 -76.4070 -5.6924 8.4441 7.2605

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