GENERAL INFO

Title: 000286074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178778
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: -613.394753466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5842 -1.6126 -1.1853 2.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4902 -74.7350 -73.8839 -6.9852 2.7339 0.2356

JOB |

Energies

Energy Value Units
SCF Done: -613.394739690 Eh
Zero-point correction 0.212712 Eh
Thermal correction to Energy 0.226503 Eh
Thermal correction to Enthalpy 0.227447 Eh
Thermal correction to Gibbs Free Energy 0.169808 Eh
Sum of electronic and zero-point Energies -613.182028 Eh
Sum of electronic and thermal Energies -613.168237 Eh
Sum of electronic and thermal Enthalpies -613.167293 Eh
Sum of electronic and thermal Free Energies -613.224931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5761 -0.5852 1.9162 2.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3909 -74.9717 -74.2555 6.9389 -2.3185 0.5333

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