GENERAL INFO

Title: 000022814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -703.369276877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2233 -1.0092 0.0247 2.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5412 -101.5067 -98.6636 -10.8508 0.6836 -4.0472

JOB |

Energies

Energy Value Units
SCF Done: -703.369262400 Eh
Zero-point correction 0.214111 Eh
Thermal correction to Energy 0.228316 Eh
Thermal correction to Enthalpy 0.229260 Eh
Thermal correction to Gibbs Free Energy 0.171265 Eh
Sum of electronic and zero-point Energies -703.155152 Eh
Sum of electronic and thermal Energies -703.140947 Eh
Sum of electronic and thermal Enthalpies -703.140003 Eh
Sum of electronic and thermal Free Energies -703.197998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1970 -0.9954 0.3820 2.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1923 -98.8266 -101.7253 9.9279 -2.4196 4.3886

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