GENERAL INFO

Title: 000147703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 5
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: -967.406076257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5108 0.7075 1.4152 2.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6842 -124.0738 -130.6620 2.8324 8.2845 -4.3967

JOB |

Energies

Energy Value Units
SCF Done: -967.406011620 Eh
Zero-point correction 0.296055 Eh
Thermal correction to Energy 0.313317 Eh
Thermal correction to Enthalpy 0.314261 Eh
Thermal correction to Gibbs Free Energy 0.249259 Eh
Sum of electronic and zero-point Energies -967.109956 Eh
Sum of electronic and thermal Energies -967.092695 Eh
Sum of electronic and thermal Enthalpies -967.091750 Eh
Sum of electronic and thermal Free Energies -967.156753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4210 -0.7634 -1.5364 2.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7652 -123.8125 -131.7776 -1.9621 -7.8411 -4.5262

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