GENERAL INFO

Title: 000030234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20940
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: -613.173063085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4748 -0.3591 0.5690 3.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7174 -68.4305 -80.4383 -2.0454 6.7090 0.7061

JOB |

Energies

Energy Value Units
SCF Done: -613.173047936 Eh
Zero-point correction 0.197983 Eh
Thermal correction to Energy 0.211396 Eh
Thermal correction to Enthalpy 0.212341 Eh
Thermal correction to Gibbs Free Energy 0.158118 Eh
Sum of electronic and zero-point Energies -612.975065 Eh
Sum of electronic and thermal Energies -612.961652 Eh
Sum of electronic and thermal Enthalpies -612.960707 Eh
Sum of electronic and thermal Free Energies -613.014930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4282 0.5791 0.6602 3.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4529 -68.6371 -80.6851 -1.1529 -7.1348 0.3501

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