GENERAL INFO

Title: 000173743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -742.659671767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5933 0.5380 0.3212 2.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6453 -93.2200 -110.7470 4.6646 0.1069 -0.4086

JOB |

Energies

Energy Value Units
SCF Done: -742.659670417 Eh
Zero-point correction 0.244506 Eh
Thermal correction to Energy 0.259067 Eh
Thermal correction to Enthalpy 0.260011 Eh
Thermal correction to Gibbs Free Energy 0.201425 Eh
Sum of electronic and zero-point Energies -742.415164 Eh
Sum of electronic and thermal Energies -742.400604 Eh
Sum of electronic and thermal Enthalpies -742.399660 Eh
Sum of electronic and thermal Free Energies -742.458246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5922 -0.5384 0.3298 2.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7521 -93.1552 -110.7662 4.7315 -0.1357 -0.0712

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