GENERAL INFO

Title: 000243936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
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: -611.947245712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4814 1.7789 -1.6257 2.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3683 -72.1675 -78.1031 -6.4972 3.6945 5.1238

JOB |

Energies

Energy Value Units
SCF Done: -611.947264009 Eh
Zero-point correction 0.176419 Eh
Thermal correction to Energy 0.188735 Eh
Thermal correction to Enthalpy 0.189680 Eh
Thermal correction to Gibbs Free Energy 0.135665 Eh
Sum of electronic and zero-point Energies -611.770845 Eh
Sum of electronic and thermal Energies -611.758529 Eh
Sum of electronic and thermal Enthalpies -611.757584 Eh
Sum of electronic and thermal Free Energies -611.811599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5422 1.1367 -2.0810 2.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1579 -69.7340 -80.1547 -4.8039 5.5540 1.9716

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