GENERAL INFO

Title: 000250093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O3
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: -688.056052276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2632 1.2098 -0.0275 1.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0645 -85.4278 -82.7405 -2.0804 -0.7470 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -688.056029201 Eh
Zero-point correction 0.189674 Eh
Thermal correction to Energy 0.202270 Eh
Thermal correction to Enthalpy 0.203214 Eh
Thermal correction to Gibbs Free Energy 0.148258 Eh
Sum of electronic and zero-point Energies -687.866355 Eh
Sum of electronic and thermal Energies -687.853760 Eh
Sum of electronic and thermal Enthalpies -687.852815 Eh
Sum of electronic and thermal Free Energies -687.907771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3539 -0.9182 -0.7525 1.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8021 -84.5995 -83.8689 -1.3760 0.2139 -1.4835

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