GENERAL INFO

Title: 000019435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -834.682844269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4640 4.5783 0.5380 4.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1882 -130.4133 -114.4795 2.8268 -9.8577 0.3553

JOB |

Energies

Energy Value Units
SCF Done: -834.682824853 Eh
Zero-point correction 0.238650 Eh
Thermal correction to Energy 0.256200 Eh
Thermal correction to Enthalpy 0.257144 Eh
Thermal correction to Gibbs Free Energy 0.189772 Eh
Sum of electronic and zero-point Energies -834.444175 Eh
Sum of electronic and thermal Energies -834.426625 Eh
Sum of electronic and thermal Enthalpies -834.425681 Eh
Sum of electronic and thermal Free Energies -834.493053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2406 -4.3037 -1.7007 4.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3171 -129.9017 -115.1719 -3.3892 9.6715 -3.7818

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