GENERAL INFO

Title: 000294571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186137
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: -760.341021032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7334 4.6352 -1.5363 6.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3385 -96.4605 -101.1136 -10.0445 2.5646 -2.0216

JOB |

Energies

Energy Value Units
SCF Done: -760.341016289 Eh
Zero-point correction 0.200688 Eh
Thermal correction to Energy 0.215651 Eh
Thermal correction to Enthalpy 0.216595 Eh
Thermal correction to Gibbs Free Energy 0.157024 Eh
Sum of electronic and zero-point Energies -760.140328 Eh
Sum of electronic and thermal Energies -760.125366 Eh
Sum of electronic and thermal Enthalpies -760.124421 Eh
Sum of electronic and thermal Free Energies -760.183992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8784 -4.7683 0.0107 6.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7518 -95.4605 -101.9027 10.4672 0.0141 0.0260

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