GENERAL INFO

Title: 000237322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4
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: -613.317115025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2727 0.8217 -0.5651 1.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6637 -79.0063 -68.4668 4.4582 3.2688 0.0650

JOB |

Energies

Energy Value Units
SCF Done: -613.317121890 Eh
Zero-point correction 0.216028 Eh
Thermal correction to Energy 0.228087 Eh
Thermal correction to Enthalpy 0.229032 Eh
Thermal correction to Gibbs Free Energy 0.177206 Eh
Sum of electronic and zero-point Energies -613.101094 Eh
Sum of electronic and thermal Energies -613.089034 Eh
Sum of electronic and thermal Enthalpies -613.088090 Eh
Sum of electronic and thermal Free Energies -613.139916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1839 0.9475 0.3716 1.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4378 -78.9575 -68.8377 -2.3152 4.1932 2.3499

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