GENERAL INFO

Title: 000154766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -781.914840034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0368 2.6346 -0.0816 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4457 -105.4757 -117.4049 -8.9979 -1.0039 1.9891

JOB |

Energies

Energy Value Units
SCF Done: -781.914840550 Eh
Zero-point correction 0.271494 Eh
Thermal correction to Energy 0.287795 Eh
Thermal correction to Enthalpy 0.288739 Eh
Thermal correction to Gibbs Free Energy 0.227293 Eh
Sum of electronic and zero-point Energies -781.643347 Eh
Sum of electronic and thermal Energies -781.627045 Eh
Sum of electronic and thermal Enthalpies -781.626101 Eh
Sum of electronic and thermal Free Energies -781.687548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0922 -2.5666 0.1410 4.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7370 -106.2136 -117.4354 7.8051 0.2636 1.7591

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