GENERAL INFO

Title: 000012295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6474
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: -613.413762044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0533 0.2459 0.0749 1.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0510 -83.6153 -69.4641 -7.9387 0.0573 -0.3293

JOB |

Energies

Energy Value Units
SCF Done: -613.413753291 Eh
Zero-point correction 0.212825 Eh
Thermal correction to Energy 0.226462 Eh
Thermal correction to Enthalpy 0.227406 Eh
Thermal correction to Gibbs Free Energy 0.169824 Eh
Sum of electronic and zero-point Energies -613.200929 Eh
Sum of electronic and thermal Energies -613.187291 Eh
Sum of electronic and thermal Enthalpies -613.186347 Eh
Sum of electronic and thermal Free Energies -613.243929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0555 -0.2353 0.0780 1.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9508 -83.8108 -69.4605 -7.5868 -0.1468 -0.1065

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