GENERAL INFO

Title: 000262172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168633
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: -760.256127773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3342 4.4074 0.2502 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2327 -107.0697 -93.4254 10.0693 -0.3980 0.1827

JOB |

Energies

Energy Value Units
SCF Done: -760.256112565 Eh
Zero-point correction 0.200001 Eh
Thermal correction to Energy 0.214035 Eh
Thermal correction to Enthalpy 0.214979 Eh
Thermal correction to Gibbs Free Energy 0.156812 Eh
Sum of electronic and zero-point Energies -760.056111 Eh
Sum of electronic and thermal Energies -760.042078 Eh
Sum of electronic and thermal Enthalpies -760.041134 Eh
Sum of electronic and thermal Free Energies -760.099301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3609 -4.1165 -1.5704 4.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2742 -105.3791 -94.8783 -9.7368 -2.7403 -4.0953

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