GENERAL INFO

Title: 000064049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 O 1
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: -778.572189561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0937 0.8149 -1.3993 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8264 -107.9592 -103.5965 3.2917 -2.8346 1.0096

JOB |

Energies

Energy Value Units
SCF Done: -778.572185404 Eh
Zero-point correction 0.219956 Eh
Thermal correction to Energy 0.233990 Eh
Thermal correction to Enthalpy 0.234934 Eh
Thermal correction to Gibbs Free Energy 0.178618 Eh
Sum of electronic and zero-point Energies -778.352229 Eh
Sum of electronic and thermal Energies -778.338195 Eh
Sum of electronic and thermal Enthalpies -778.337251 Eh
Sum of electronic and thermal Free Energies -778.393567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1098 0.4038 -1.5463 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8762 -107.2269 -104.6397 2.0244 -3.1402 2.0973

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