GENERAL INFO

Title: 000069201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42542
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: -496.581108764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9346 -2.3681 0.0000 2.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3013 -58.7559 -59.3416 -0.3062 0.0008 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -496.581107026 Eh
Zero-point correction 0.137411 Eh
Thermal correction to Energy 0.147111 Eh
Thermal correction to Enthalpy 0.148055 Eh
Thermal correction to Gibbs Free Energy 0.101178 Eh
Sum of electronic and zero-point Energies -496.443696 Eh
Sum of electronic and thermal Energies -496.433996 Eh
Sum of electronic and thermal Enthalpies -496.433052 Eh
Sum of electronic and thermal Free Energies -496.479929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9786 -2.3502 -0.0007 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5615 -58.8567 -59.3416 -0.2123 -0.0025 0.0006

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