GENERAL INFO

Title: 000270754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O
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: -817.819845294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7109 -1.5547 -0.4109 3.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0068 -107.7274 -112.9654 10.8358 -1.7037 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -817.819854148 Eh
Zero-point correction 0.249692 Eh
Thermal correction to Energy 0.264785 Eh
Thermal correction to Enthalpy 0.265730 Eh
Thermal correction to Gibbs Free Energy 0.204865 Eh
Sum of electronic and zero-point Energies -817.570162 Eh
Sum of electronic and thermal Energies -817.555069 Eh
Sum of electronic and thermal Enthalpies -817.554125 Eh
Sum of electronic and thermal Free Energies -817.614989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7165 -1.5251 0.4802 3.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8503 -107.6534 -112.9587 -10.7897 -1.2164 -0.2621

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