GENERAL INFO

Title: 000291973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181456
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: -613.407601873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7835 1.0169 -1.9753 2.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9847 -68.9268 -76.4848 -3.2864 -2.3345 2.4577

JOB |

Energies

Energy Value Units
SCF Done: -613.407577787 Eh
Zero-point correction 0.212531 Eh
Thermal correction to Energy 0.226866 Eh
Thermal correction to Enthalpy 0.227811 Eh
Thermal correction to Gibbs Free Energy 0.170233 Eh
Sum of electronic and zero-point Energies -613.195046 Eh
Sum of electronic and thermal Energies -613.180711 Eh
Sum of electronic and thermal Enthalpies -613.179767 Eh
Sum of electronic and thermal Free Energies -613.237345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8287 0.7340 -2.0575 2.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6800 -67.9131 -77.1091 -3.7129 -2.2225 1.3239

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