GENERAL INFO

Title: 000297219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189129
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: -613.417091146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 0.5241 -0.3852 0.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5314 -79.6506 -73.7089 4.5636 0.4275 -6.2611

JOB |

Energies

Energy Value Units
SCF Done: -613.417038492 Eh
Zero-point correction 0.212635 Eh
Thermal correction to Energy 0.226853 Eh
Thermal correction to Enthalpy 0.227797 Eh
Thermal correction to Gibbs Free Energy 0.169024 Eh
Sum of electronic and zero-point Energies -613.204403 Eh
Sum of electronic and thermal Energies -613.190185 Eh
Sum of electronic and thermal Enthalpies -613.189241 Eh
Sum of electronic and thermal Free Energies -613.248015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 0.5035 0.4089 0.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1542 -81.5640 -72.2075 -1.8742 -2.0311 5.8039

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