GENERAL INFO

Title: 000104348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 4
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: -650.232189463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4833 0.2790 0.2639 0.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9391 -79.9504 -79.2176 -15.4064 -13.9643 -2.5147

JOB |

Energies

Energy Value Units
SCF Done: -650.232196912 Eh
Zero-point correction 0.192755 Eh
Thermal correction to Energy 0.208202 Eh
Thermal correction to Enthalpy 0.209147 Eh
Thermal correction to Gibbs Free Energy 0.147631 Eh
Sum of electronic and zero-point Energies -650.039442 Eh
Sum of electronic and thermal Energies -650.023995 Eh
Sum of electronic and thermal Enthalpies -650.023050 Eh
Sum of electronic and thermal Free Energies -650.084566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4702 0.4009 0.0072 0.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4278 -80.6445 -77.0453 -21.3757 -0.0614 -0.0224

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