GENERAL INFO

Title: 000117844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108664
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: -574.139146636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1872 0.5063 -2.1381 2.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6584 -62.7977 -67.9310 -4.9033 1.8788 -1.8195

JOB |

Energies

Energy Value Units
SCF Done: -574.139135634 Eh
Zero-point correction 0.184316 Eh
Thermal correction to Energy 0.197851 Eh
Thermal correction to Enthalpy 0.198795 Eh
Thermal correction to Gibbs Free Energy 0.142404 Eh
Sum of electronic and zero-point Energies -573.954820 Eh
Sum of electronic and thermal Energies -573.941285 Eh
Sum of electronic and thermal Enthalpies -573.940341 Eh
Sum of electronic and thermal Free Energies -573.996732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3002 -1.5029 -1.5121 2.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6465 -61.6947 -68.7119 -5.0227 0.2424 -1.1399

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