GENERAL INFO

Title: 000239968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152838
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: -611.961131303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8375 -0.1783 -0.0215 1.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6258 -78.9144 -76.4066 11.0591 4.5501 -0.6275

JOB |

Energies

Energy Value Units
SCF Done: -611.961157323 Eh
Zero-point correction 0.177140 Eh
Thermal correction to Energy 0.187376 Eh
Thermal correction to Enthalpy 0.188320 Eh
Thermal correction to Gibbs Free Energy 0.140163 Eh
Sum of electronic and zero-point Energies -611.784017 Eh
Sum of electronic and thermal Energies -611.773781 Eh
Sum of electronic and thermal Enthalpies -611.772837 Eh
Sum of electronic and thermal Free Energies -611.820995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8449 -0.0453 0.0062 1.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0918 -77.2314 -76.3091 -13.3624 -0.0295 -0.0205

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