GENERAL INFO

Title: 000065733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.544392055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -2.7805 0.0011 2.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3514 -91.2992 -123.8555 -0.0327 0.0043 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -912.544392055 Eh
Zero-point correction 0.293009 Eh
Thermal correction to Energy 0.310148 Eh
Thermal correction to Enthalpy 0.311092 Eh
Thermal correction to Gibbs Free Energy 0.248355 Eh
Sum of electronic and zero-point Energies -912.251383 Eh
Sum of electronic and thermal Energies -912.234244 Eh
Sum of electronic and thermal Enthalpies -912.233300 Eh
Sum of electronic and thermal Free Energies -912.296037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.5468 -0.0004 2.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3515 -91.5584 -123.8555 -0.0026 -0.0043 0.0003

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