GENERAL INFO

Title: 000093719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64954
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: -651.482266278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4237 -1.0119 -0.2951 1.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4883 -77.5627 -86.0487 -3.4874 -1.7185 3.2657

JOB |

Energies

Energy Value Units
SCF Done: -651.482101868 Eh
Zero-point correction 0.221540 Eh
Thermal correction to Energy 0.234646 Eh
Thermal correction to Enthalpy 0.235590 Eh
Thermal correction to Gibbs Free Energy 0.181228 Eh
Sum of electronic and zero-point Energies -651.260562 Eh
Sum of electronic and thermal Energies -651.247456 Eh
Sum of electronic and thermal Enthalpies -651.246511 Eh
Sum of electronic and thermal Free Energies -651.300874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3085 1.0340 0.3542 1.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8122 -78.5247 -85.7847 2.2240 1.7839 3.4176

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