GENERAL INFO

Title: 000062056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -574.168317893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3156 -0.5412 0.8855 1.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1329 -73.3305 -66.3029 -2.5707 -3.5312 -2.5829

JOB |

Energies

Energy Value Units
SCF Done: -574.168317438 Eh
Zero-point correction 0.184620 Eh
Thermal correction to Energy 0.197567 Eh
Thermal correction to Enthalpy 0.198512 Eh
Thermal correction to Gibbs Free Energy 0.143230 Eh
Sum of electronic and zero-point Energies -573.983697 Eh
Sum of electronic and thermal Energies -573.970750 Eh
Sum of electronic and thermal Enthalpies -573.969806 Eh
Sum of electronic and thermal Free Energies -574.025087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 -0.5975 -0.9215 1.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7284 -72.9183 -66.8428 1.9862 -2.4773 3.3241

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