GENERAL INFO

Title: 000066606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39293
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: -496.597748478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4985 0.1763 0.0001 0.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6985 -52.6963 -62.1633 0.6600 -0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -496.597748443 Eh
Zero-point correction 0.136472 Eh
Thermal correction to Energy 0.146304 Eh
Thermal correction to Enthalpy 0.147248 Eh
Thermal correction to Gibbs Free Energy 0.102328 Eh
Sum of electronic and zero-point Energies -496.461276 Eh
Sum of electronic and thermal Energies -496.451444 Eh
Sum of electronic and thermal Enthalpies -496.450500 Eh
Sum of electronic and thermal Free Energies -496.495420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4995 0.1733 -0.0001 0.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7288 -52.7023 -62.1633 -0.6501 -0.0001 0.0008

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