GENERAL INFO

Title: 000101355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -534.612042397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0567 2.6862 -0.7530 3.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9342 -70.7261 -63.9799 11.4323 -1.3188 2.5890

JOB |

Energies

Energy Value Units
SCF Done: -534.612015560 Eh
Zero-point correction 0.141274 Eh
Thermal correction to Energy 0.152174 Eh
Thermal correction to Enthalpy 0.153118 Eh
Thermal correction to Gibbs Free Energy 0.104154 Eh
Sum of electronic and zero-point Energies -534.470741 Eh
Sum of electronic and thermal Energies -534.459842 Eh
Sum of electronic and thermal Enthalpies -534.458897 Eh
Sum of electronic and thermal Free Energies -534.507862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3223 2.5732 0.0226 3.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9908 -68.8847 -63.4374 12.1844 -0.0584 0.0024

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