GENERAL INFO

Title: 000095154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61219
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: -458.542828589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9527 -0.5039 0.0005 2.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8983 -48.6398 -48.7800 5.1201 0.0062 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -458.542848600 Eh
Zero-point correction 0.130526 Eh
Thermal correction to Energy 0.139718 Eh
Thermal correction to Enthalpy 0.140662 Eh
Thermal correction to Gibbs Free Energy 0.096206 Eh
Sum of electronic and zero-point Energies -458.412322 Eh
Sum of electronic and thermal Energies -458.403131 Eh
Sum of electronic and thermal Enthalpies -458.402186 Eh
Sum of electronic and thermal Free Energies -458.446643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9232 -0.6068 0.0009 2.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3225 -49.2852 -48.7800 6.3392 0.0007 -0.0010

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