GENERAL INFO

Title: 000147917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4
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: -875.232701808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1203 -1.6989 0.2113 3.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1347 -112.2731 -126.2526 4.2803 -2.7432 -1.7999

JOB |

Energies

Energy Value Units
SCF Done: -875.232677911 Eh
Zero-point correction 0.294625 Eh
Thermal correction to Energy 0.311712 Eh
Thermal correction to Enthalpy 0.312656 Eh
Thermal correction to Gibbs Free Energy 0.249705 Eh
Sum of electronic and zero-point Energies -874.938053 Eh
Sum of electronic and thermal Energies -874.920966 Eh
Sum of electronic and thermal Enthalpies -874.920022 Eh
Sum of electronic and thermal Free Energies -874.982973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2915 1.3348 -0.2291 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7682 -113.4371 -126.2232 -2.8958 3.1900 -1.1382

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