GENERAL INFO

Title: 000211775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3
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: -780.715846414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 0.7360 5.1138 5.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3362 -108.6070 -107.4191 2.7585 16.0810 -5.3908

JOB |

Energies

Energy Value Units
SCF Done: -780.715857144 Eh
Zero-point correction 0.250271 Eh
Thermal correction to Energy 0.265400 Eh
Thermal correction to Enthalpy 0.266344 Eh
Thermal correction to Gibbs Free Energy 0.206421 Eh
Sum of electronic and zero-point Energies -780.465586 Eh
Sum of electronic and thermal Energies -780.450457 Eh
Sum of electronic and thermal Enthalpies -780.449513 Eh
Sum of electronic and thermal Free Energies -780.509436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2419 -3.6016 -3.7035 5.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2621 -102.5656 -113.9783 10.9512 11.8108 -1.0469

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