GENERAL INFO

Title: 000144397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -613.164181347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 -1.7822 -0.7400 1.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6609 -64.3966 -82.5168 -0.2568 -0.4305 -5.2389

JOB |

Energies

Energy Value Units
SCF Done: -613.164178596 Eh
Zero-point correction 0.199223 Eh
Thermal correction to Energy 0.212116 Eh
Thermal correction to Enthalpy 0.213060 Eh
Thermal correction to Gibbs Free Energy 0.158174 Eh
Sum of electronic and zero-point Energies -612.964956 Eh
Sum of electronic and thermal Energies -612.952063 Eh
Sum of electronic and thermal Enthalpies -612.951119 Eh
Sum of electronic and thermal Free Energies -613.006004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 1.7057 -0.8898 1.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6416 -63.6415 -83.1689 -0.2083 -0.4749 3.4877

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