GENERAL INFO

Title: 000118607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108557
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: -458.470237314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.7869 0.0004 3.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3029 -55.9964 -55.0410 -0.0005 0.0004 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -458.470237312 Eh
Zero-point correction 0.130846 Eh
Thermal correction to Energy 0.140202 Eh
Thermal correction to Enthalpy 0.141146 Eh
Thermal correction to Gibbs Free Energy 0.096186 Eh
Sum of electronic and zero-point Energies -458.339391 Eh
Sum of electronic and thermal Energies -458.330036 Eh
Sum of electronic and thermal Enthalpies -458.329092 Eh
Sum of electronic and thermal Free Energies -458.374051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7869 0.0004 3.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3029 -55.9708 -55.0410 0.0000 -0.0004 0.0000

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