GENERAL INFO

Title: 000031996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3
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: -780.717303696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9344 0.3299 3.3596 3.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9680 -108.3992 -99.8025 0.9213 7.8541 -3.4949

JOB |

Energies

Energy Value Units
SCF Done: -780.717302162 Eh
Zero-point correction 0.250403 Eh
Thermal correction to Energy 0.265509 Eh
Thermal correction to Enthalpy 0.266453 Eh
Thermal correction to Gibbs Free Energy 0.206470 Eh
Sum of electronic and zero-point Energies -780.466899 Eh
Sum of electronic and thermal Energies -780.451793 Eh
Sum of electronic and thermal Enthalpies -780.450849 Eh
Sum of electronic and thermal Free Energies -780.510832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9298 -2.5995 -2.1579 3.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8493 -99.3873 -109.1297 6.0068 5.2029 2.5405

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