GENERAL INFO

Title: 000197333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117116
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: -458.494887699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1552 -1.2690 -0.6356 2.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3824 -59.3779 -50.8084 9.2757 -2.5130 -0.6180

JOB |

Energies

Energy Value Units
SCF Done: -458.494890799 Eh
Zero-point correction 0.129670 Eh
Thermal correction to Energy 0.139198 Eh
Thermal correction to Enthalpy 0.140142 Eh
Thermal correction to Gibbs Free Energy 0.094345 Eh
Sum of electronic and zero-point Energies -458.365221 Eh
Sum of electronic and thermal Energies -458.355693 Eh
Sum of electronic and thermal Enthalpies -458.354749 Eh
Sum of electronic and thermal Free Energies -458.400545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1234 0.8225 1.2139 2.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3932 -57.5969 -52.6217 -9.2421 -2.2300 -3.4168

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