GENERAL INFO

Title: 000138276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108397
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: -613.162855025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5169 -0.1417 -0.0271 1.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7051 -75.2345 -74.7935 11.6087 -2.5815 0.6834

JOB |

Energies

Energy Value Units
SCF Done: -613.162892568 Eh
Zero-point correction 0.198747 Eh
Thermal correction to Energy 0.211989 Eh
Thermal correction to Enthalpy 0.212933 Eh
Thermal correction to Gibbs Free Energy 0.157038 Eh
Sum of electronic and zero-point Energies -612.964146 Eh
Sum of electronic and thermal Energies -612.950903 Eh
Sum of electronic and thermal Enthalpies -612.949959 Eh
Sum of electronic and thermal Free Energies -613.005855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5218 0.0744 0.0459 1.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4830 -74.4269 -74.7290 12.0757 0.6113 -1.2748

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