GENERAL INFO

Title: 000297280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189074
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: -760.250550096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8594 3.8936 1.0431 6.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4038 -99.9960 -101.1899 5.4852 -0.6455 3.3101

JOB |

Energies

Energy Value Units
SCF Done: -760.250546327 Eh
Zero-point correction 0.200385 Eh
Thermal correction to Energy 0.214409 Eh
Thermal correction to Enthalpy 0.215353 Eh
Thermal correction to Gibbs Free Energy 0.156841 Eh
Sum of electronic and zero-point Energies -760.050161 Eh
Sum of electronic and thermal Energies -760.036138 Eh
Sum of electronic and thermal Enthalpies -760.035193 Eh
Sum of electronic and thermal Free Energies -760.093706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1600 -3.6266 -0.2900 6.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2424 -96.7901 -103.1571 4.1858 2.9369 -2.4438

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