GENERAL INFO

Title: 000249888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152978
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: -688.061147378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3217 -4.8037 0.4519 4.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5401 -95.4238 -90.7611 10.3499 -0.5797 0.4565

JOB |

Energies

Energy Value Units
SCF Done: -688.061157249 Eh
Zero-point correction 0.188976 Eh
Thermal correction to Energy 0.201823 Eh
Thermal correction to Enthalpy 0.202767 Eh
Thermal correction to Gibbs Free Energy 0.148523 Eh
Sum of electronic and zero-point Energies -687.872181 Eh
Sum of electronic and thermal Energies -687.859335 Eh
Sum of electronic and thermal Enthalpies -687.858391 Eh
Sum of electronic and thermal Free Energies -687.912634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4582 -4.8136 0.0541 4.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0786 -95.9888 -90.7314 -8.7541 0.0453 0.4432

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