GENERAL INFO

Title: 000285358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179364
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: -760.366758379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8494 1.8719 -1.7909 5.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3952 -82.9132 -101.1225 -6.3329 6.6010 2.6516

JOB |

Energies

Energy Value Units
SCF Done: -760.366726404 Eh
Zero-point correction 0.203194 Eh
Thermal correction to Energy 0.216538 Eh
Thermal correction to Enthalpy 0.217482 Eh
Thermal correction to Gibbs Free Energy 0.162608 Eh
Sum of electronic and zero-point Energies -760.163532 Eh
Sum of electronic and thermal Energies -760.150189 Eh
Sum of electronic and thermal Enthalpies -760.149244 Eh
Sum of electronic and thermal Free Energies -760.204118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9283 1.3463 2.0312 5.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4466 -81.5188 -101.9438 4.2172 6.7449 -2.0887

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