GENERAL INFO

Title: 000224963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O2
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: -760.262512732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0331 4.7222 0.3814 7.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3978 -91.2836 -102.5132 -13.0010 -0.7814 0.3466

JOB |

Energies

Energy Value Units
SCF Done: -760.262519493 Eh
Zero-point correction 0.200619 Eh
Thermal correction to Energy 0.214498 Eh
Thermal correction to Enthalpy 0.215442 Eh
Thermal correction to Gibbs Free Energy 0.157753 Eh
Sum of electronic and zero-point Energies -760.061900 Eh
Sum of electronic and thermal Energies -760.048021 Eh
Sum of electronic and thermal Enthalpies -760.047077 Eh
Sum of electronic and thermal Free Energies -760.104766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0629 4.6993 0.0009 7.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8366 -90.8823 -102.5140 12.5432 0.0389 -0.0256

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