GENERAL INFO

Title: 000090140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5
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: -891.207924240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0882 0.5968 -0.5163 7.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0201 -122.3934 -109.3913 -5.1509 -1.4374 5.3878

JOB |

Energies

Energy Value Units
SCF Done: -891.207916385 Eh
Zero-point correction 0.279847 Eh
Thermal correction to Energy 0.297852 Eh
Thermal correction to Enthalpy 0.298796 Eh
Thermal correction to Gibbs Free Energy 0.232296 Eh
Sum of electronic and zero-point Energies -890.928069 Eh
Sum of electronic and thermal Energies -890.910065 Eh
Sum of electronic and thermal Enthalpies -890.909121 Eh
Sum of electronic and thermal Free Energies -890.975620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1231 0.0399 0.3796 7.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5948 -107.3441 -124.4603 4.1240 1.9506 -1.7874

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