GENERAL INFO

Title: 000000376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -534.896688228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0374 2.2835 -1.3912 4.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7634 -59.1409 -66.2352 -3.9618 7.3219 -0.1627

JOB |

Energies

Energy Value Units
SCF Done: -534.896674723 Eh
Zero-point correction 0.156748 Eh
Thermal correction to Energy 0.168027 Eh
Thermal correction to Enthalpy 0.168971 Eh
Thermal correction to Gibbs Free Energy 0.118367 Eh
Sum of electronic and zero-point Energies -534.739927 Eh
Sum of electronic and thermal Energies -534.728648 Eh
Sum of electronic and thermal Enthalpies -534.727704 Eh
Sum of electronic and thermal Free Energies -534.778308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0353 -0.7652 -2.5650 4.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4670 -62.7950 -61.8435 3.8892 -8.2418 1.9763

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