GENERAL INFO

Title: 000007134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -573.906570140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7945 -1.4205 0.8612 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4916 -57.3457 -76.5823 2.0365 0.6428 3.1157

JOB |

Energies

Energy Value Units
SCF Done: -573.906601156 Eh
Zero-point correction 0.171334 Eh
Thermal correction to Energy 0.182812 Eh
Thermal correction to Enthalpy 0.183756 Eh
Thermal correction to Gibbs Free Energy 0.132630 Eh
Sum of electronic and zero-point Energies -573.735268 Eh
Sum of electronic and thermal Energies -573.723789 Eh
Sum of electronic and thermal Enthalpies -573.722845 Eh
Sum of electronic and thermal Free Energies -573.773971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7215 1.4304 -0.9076 1.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6823 -56.9882 -77.0814 -1.7940 -1.0429 2.4513

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