GENERAL INFO

Title: 000049747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -704.628703275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5545 -1.6464 -0.2053 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2267 -90.3185 -104.8802 5.2309 -0.4906 1.3861

JOB |

Energies

Energy Value Units
SCF Done: -704.628704718 Eh
Zero-point correction 0.239270 Eh
Thermal correction to Energy 0.253023 Eh
Thermal correction to Enthalpy 0.253967 Eh
Thermal correction to Gibbs Free Energy 0.197542 Eh
Sum of electronic and zero-point Energies -704.389435 Eh
Sum of electronic and thermal Energies -704.375682 Eh
Sum of electronic and thermal Enthalpies -704.374738 Eh
Sum of electronic and thermal Free Energies -704.431163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5720 1.6149 -0.2330 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9552 -90.4537 -104.7963 5.6545 0.2287 -1.7978

Report data Creative Commons License
This HTML file Creative Commons License