GENERAL INFO

Title: 000007575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -857.979264275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8030 0.9394 0.0191 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9798 -105.8928 -129.0023 5.3232 -2.0888 1.8036

JOB |

Energies

Energy Value Units
SCF Done: -857.979229867 Eh
Zero-point correction 0.282791 Eh
Thermal correction to Energy 0.299851 Eh
Thermal correction to Enthalpy 0.300795 Eh
Thermal correction to Gibbs Free Energy 0.235448 Eh
Sum of electronic and zero-point Energies -857.696439 Eh
Sum of electronic and thermal Energies -857.679379 Eh
Sum of electronic and thermal Enthalpies -857.678435 Eh
Sum of electronic and thermal Free Energies -857.743782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8091 0.9154 -0.1035 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0189 -105.8435 -129.0761 4.9834 -2.9342 -0.7825

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