GENERAL INFO

Title: 000012329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12846
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: -613.396191078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0007 0.0706 0.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5738 -82.6410 -69.2350 9.1972 -0.0355 0.1141

JOB |

Energies

Energy Value Units
SCF Done: -613.396190856 Eh
Zero-point correction 0.212317 Eh
Thermal correction to Energy 0.227316 Eh
Thermal correction to Enthalpy 0.228260 Eh
Thermal correction to Gibbs Free Energy 0.166158 Eh
Sum of electronic and zero-point Energies -613.183874 Eh
Sum of electronic and thermal Energies -613.168875 Eh
Sum of electronic and thermal Enthalpies -613.167931 Eh
Sum of electronic and thermal Free Energies -613.230032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 0.0706 0.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5279 -82.6879 -69.2350 9.1167 -0.0025 0.0005

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