GENERAL INFO

Title: 000158200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97176
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: -534.796381642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5189 -4.0120 1.0495 5.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2394 -58.1141 -58.8060 -1.9660 7.8931 -1.0905

JOB |

Energies

Energy Value Units
SCF Done: -534.796389616 Eh
Zero-point correction 0.157308 Eh
Thermal correction to Energy 0.168182 Eh
Thermal correction to Enthalpy 0.169126 Eh
Thermal correction to Gibbs Free Energy 0.118618 Eh
Sum of electronic and zero-point Energies -534.639081 Eh
Sum of electronic and thermal Energies -534.628208 Eh
Sum of electronic and thermal Enthalpies -534.627264 Eh
Sum of electronic and thermal Free Energies -534.677771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4200 4.0825 1.1026 5.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1791 -57.9947 -58.7239 -1.7724 -7.9831 0.8817

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