GENERAL INFO

Title: 000271565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3
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: -819.909776140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9343 0.7902 1.1647 2.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6357 -113.0620 -111.2985 -3.8211 4.0617 2.0350

JOB |

Energies

Energy Value Units
SCF Done: -819.909716068 Eh
Zero-point correction 0.276876 Eh
Thermal correction to Energy 0.292414 Eh
Thermal correction to Enthalpy 0.293359 Eh
Thermal correction to Gibbs Free Energy 0.231410 Eh
Sum of electronic and zero-point Energies -819.632840 Eh
Sum of electronic and thermal Energies -819.617302 Eh
Sum of electronic and thermal Enthalpies -819.616357 Eh
Sum of electronic and thermal Free Energies -819.678306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0535 -1.0052 -0.7061 2.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9065 -110.8009 -113.2470 2.9919 -5.2599 1.5719

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