GENERAL INFO

Title: 000219300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2
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: -687.373763523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6502 0.0198 0.2705 2.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9779 -87.9889 -102.6201 -0.2275 3.1649 0.0199

JOB |

Energies

Energy Value Units
SCF Done: -687.373761235 Eh
Zero-point correction 0.228052 Eh
Thermal correction to Energy 0.241650 Eh
Thermal correction to Enthalpy 0.242594 Eh
Thermal correction to Gibbs Free Energy 0.186574 Eh
Sum of electronic and zero-point Energies -687.145709 Eh
Sum of electronic and thermal Energies -687.132112 Eh
Sum of electronic and thermal Enthalpies -687.131168 Eh
Sum of electronic and thermal Free Energies -687.187187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 0.0002 -0.2593 2.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8077 -87.9874 -102.6481 -0.0182 -3.2397 -0.0042

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