GENERAL INFO

Title: 000206885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3
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: -704.557711450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5731 -4.1124 0.6646 4.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7073 -89.2471 -100.7938 -2.8266 -2.7576 -2.9556

JOB |

Energies

Energy Value Units
SCF Done: -704.557714319 Eh
Zero-point correction 0.238667 Eh
Thermal correction to Energy 0.252556 Eh
Thermal correction to Enthalpy 0.253500 Eh
Thermal correction to Gibbs Free Energy 0.198485 Eh
Sum of electronic and zero-point Energies -704.319048 Eh
Sum of electronic and thermal Energies -704.305159 Eh
Sum of electronic and thermal Enthalpies -704.304214 Eh
Sum of electronic and thermal Free Energies -704.359229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4168 4.1329 -0.6524 4.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4990 -89.8144 -101.1947 2.6735 1.8895 -2.9015

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