GENERAL INFO

Title: 000171120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108088
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: -496.530516093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8671 -1.3859 -1.1593 2.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0969 -57.1416 -56.2751 -8.4217 3.4565 -3.1022

JOB |

Energies

Energy Value Units
SCF Done: -496.530513760 Eh
Zero-point correction 0.136655 Eh
Thermal correction to Energy 0.146031 Eh
Thermal correction to Enthalpy 0.146976 Eh
Thermal correction to Gibbs Free Energy 0.102160 Eh
Sum of electronic and zero-point Energies -496.393859 Eh
Sum of electronic and thermal Energies -496.384482 Eh
Sum of electronic and thermal Enthalpies -496.383538 Eh
Sum of electronic and thermal Free Energies -496.428354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8205 1.3019 -1.2837 2.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4350 -56.7813 -56.5583 -8.4656 -2.3374 3.6449

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