GENERAL INFO

Title: 000100733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81292
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: -496.582472249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0651 -2.7170 -1.3692 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0791 -54.3749 -63.4902 8.0621 -6.2655 -1.0013

JOB |

Energies

Energy Value Units
SCF Done: -496.582475760 Eh
Zero-point correction 0.136805 Eh
Thermal correction to Energy 0.145720 Eh
Thermal correction to Enthalpy 0.146664 Eh
Thermal correction to Gibbs Free Energy 0.103305 Eh
Sum of electronic and zero-point Energies -496.445671 Eh
Sum of electronic and thermal Energies -496.436756 Eh
Sum of electronic and thermal Enthalpies -496.435812 Eh
Sum of electronic and thermal Free Energies -496.479171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0754 2.7162 -1.3704 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8710 -54.4419 -63.5516 8.0579 6.0599 0.8612

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