GENERAL INFO

Title: 000152006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 3
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: -458.464075177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6121 -2.5923 1.5203 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9831 -45.5113 -58.0776 -2.8283 -1.7299 6.1514

JOB |

Energies

Energy Value Units
SCF Done: -458.464040703 Eh
Zero-point correction 0.132108 Eh
Thermal correction to Energy 0.140260 Eh
Thermal correction to Enthalpy 0.141205 Eh
Thermal correction to Gibbs Free Energy 0.099849 Eh
Sum of electronic and zero-point Energies -458.331933 Eh
Sum of electronic and thermal Energies -458.323780 Eh
Sum of electronic and thermal Enthalpies -458.322836 Eh
Sum of electronic and thermal Free Energies -458.364192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4072 -3.1369 1.2753 3.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0617 -49.0600 -55.9653 -3.1847 -5.0838 6.3455

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