GENERAL INFO

Title: 000133870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 3 O 2
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: -969.024841150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6433 2.4752 0.0065 4.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8011 -107.1028 -130.4783 13.3239 -0.2445 -0.0258

JOB |

Energies

Energy Value Units
SCF Done: -969.024840550 Eh
Zero-point correction 0.264272 Eh
Thermal correction to Energy 0.282057 Eh
Thermal correction to Enthalpy 0.283001 Eh
Thermal correction to Gibbs Free Energy 0.218322 Eh
Sum of electronic and zero-point Energies -968.760568 Eh
Sum of electronic and thermal Energies -968.742784 Eh
Sum of electronic and thermal Enthalpies -968.741840 Eh
Sum of electronic and thermal Free Energies -968.806518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6636 2.4450 0.0011 4.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1742 -107.3799 -130.4777 -14.0689 -0.0095 0.0169

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