GENERAL INFO

Title: 000049748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33157
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: -704.633905947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 2.1349 -0.0367 2.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3640 -91.9092 -104.5346 -2.6808 -0.0085 -0.1764

JOB |

Energies

Energy Value Units
SCF Done: -704.633906228 Eh
Zero-point correction 0.237904 Eh
Thermal correction to Energy 0.252350 Eh
Thermal correction to Enthalpy 0.253295 Eh
Thermal correction to Gibbs Free Energy 0.194836 Eh
Sum of electronic and zero-point Energies -704.396002 Eh
Sum of electronic and thermal Energies -704.381556 Eh
Sum of electronic and thermal Enthalpies -704.380612 Eh
Sum of electronic and thermal Free Energies -704.439071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7153 2.1330 0.0025 2.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3615 -92.1352 -104.5371 2.7950 -0.0020 0.0009

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