GENERAL INFO

Title: 000264332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4
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: -836.009929169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.0366 0.0002 4.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9994 -98.3068 -126.3701 -0.0009 -0.0863 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -836.009929277 Eh
Zero-point correction 0.267870 Eh
Thermal correction to Energy 0.283825 Eh
Thermal correction to Enthalpy 0.284769 Eh
Thermal correction to Gibbs Free Energy 0.222988 Eh
Sum of electronic and zero-point Energies -835.742059 Eh
Sum of electronic and thermal Energies -835.726104 Eh
Sum of electronic and thermal Enthalpies -835.725160 Eh
Sum of electronic and thermal Free Energies -835.786942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.0366 0.0000 4.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9991 -98.4861 -126.3705 0.0000 -0.0009 0.0001

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