GENERAL INFO

Title: 000077855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -688.071542731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1588 0.7857 -1.0217 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0074 -89.3673 -88.5225 4.8454 4.3830 0.4443

JOB |

Energies

Energy Value Units
SCF Done: -688.071524187 Eh
Zero-point correction 0.188414 Eh
Thermal correction to Energy 0.200434 Eh
Thermal correction to Enthalpy 0.201379 Eh
Thermal correction to Gibbs Free Energy 0.150551 Eh
Sum of electronic and zero-point Energies -687.883110 Eh
Sum of electronic and thermal Energies -687.871090 Eh
Sum of electronic and thermal Enthalpies -687.870146 Eh
Sum of electronic and thermal Free Energies -687.920973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1541 0.8867 0.9512 3.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0246 -89.4889 -88.3461 -4.4239 5.0483 -0.3614

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