GENERAL INFO

Title: 000114473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -651.478486249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8745 0.8050 -1.6446 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4545 -74.8054 -78.4531 -2.9205 1.3112 1.0027

JOB |

Energies

Energy Value Units
SCF Done: -651.478484053 Eh
Zero-point correction 0.221593 Eh
Thermal correction to Energy 0.234642 Eh
Thermal correction to Enthalpy 0.235586 Eh
Thermal correction to Gibbs Free Energy 0.182164 Eh
Sum of electronic and zero-point Energies -651.256891 Eh
Sum of electronic and thermal Energies -651.243842 Eh
Sum of electronic and thermal Enthalpies -651.242898 Eh
Sum of electronic and thermal Free Energies -651.296320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8742 -0.7599 -1.6661 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3384 -74.9162 -78.4408 -2.9630 -1.4067 -0.8818

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