GENERAL INFO

Title: 000033335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21901
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: -496.493803130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5570 0.4631 -0.6671 0.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2518 -58.5479 -58.1576 8.5540 -0.0647 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -496.493793132 Eh
Zero-point correction 0.136958 Eh
Thermal correction to Energy 0.146268 Eh
Thermal correction to Enthalpy 0.147212 Eh
Thermal correction to Gibbs Free Energy 0.100859 Eh
Sum of electronic and zero-point Energies -496.356836 Eh
Sum of electronic and thermal Energies -496.347525 Eh
Sum of electronic and thermal Enthalpies -496.346581 Eh
Sum of electronic and thermal Free Energies -496.392934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 0.5759 0.5724 0.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2635 -58.4575 -58.0577 -8.4812 1.3704 0.0579

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