GENERAL INFO

Title: 000286896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O3
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: -496.513872969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6040 1.9565 -0.9607 2.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3351 -58.8622 -59.9896 4.0916 -2.3036 -1.1489

JOB |

Energies

Energy Value Units
SCF Done: -496.513872822 Eh
Zero-point correction 0.136836 Eh
Thermal correction to Energy 0.146238 Eh
Thermal correction to Enthalpy 0.147182 Eh
Thermal correction to Gibbs Free Energy 0.101802 Eh
Sum of electronic and zero-point Energies -496.377036 Eh
Sum of electronic and thermal Energies -496.367635 Eh
Sum of electronic and thermal Enthalpies -496.366691 Eh
Sum of electronic and thermal Free Energies -496.412071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0298 1.4218 -1.0873 2.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6284 -57.1237 -59.1057 -4.0393 2.6758 -2.3807

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