GENERAL INFO

Title: 000121805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -496.575924529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2124 2.7821 -1.1439 3.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6671 -51.0908 -61.8482 -4.5071 -2.7254 0.8118

JOB |

Energies

Energy Value Units
SCF Done: -496.575919927 Eh
Zero-point correction 0.137229 Eh
Thermal correction to Energy 0.146781 Eh
Thermal correction to Enthalpy 0.147725 Eh
Thermal correction to Gibbs Free Energy 0.102945 Eh
Sum of electronic and zero-point Energies -496.438691 Eh
Sum of electronic and thermal Energies -496.429139 Eh
Sum of electronic and thermal Enthalpies -496.428195 Eh
Sum of electronic and thermal Free Energies -496.472975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0452 2.8437 1.1579 3.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0130 -51.6945 -62.1575 4.8246 -2.1315 -0.3806

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