GENERAL INFO

Title: 000006824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -780.694235020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6918 -2.3294 -1.4639 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2291 -96.0746 -108.3185 3.2814 0.3378 15.0875

JOB |

Energies

Energy Value Units
SCF Done: -780.694252048 Eh
Zero-point correction 0.249955 Eh
Thermal correction to Energy 0.264891 Eh
Thermal correction to Enthalpy 0.265835 Eh
Thermal correction to Gibbs Free Energy 0.206983 Eh
Sum of electronic and zero-point Energies -780.444297 Eh
Sum of electronic and thermal Energies -780.429361 Eh
Sum of electronic and thermal Enthalpies -780.428417 Eh
Sum of electronic and thermal Free Energies -780.487269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7239 2.7426 0.0319 2.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0427 -86.0996 -118.5183 -3.0318 0.2106 1.2026

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