GENERAL INFO

Title: 000081249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 4 O 2
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: -984.996931912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0357 -1.5144 1.2865 13.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4625 -119.4060 -121.6463 -1.5575 2.4045 -11.8682

JOB |

Energies

Energy Value Units
SCF Done: -984.997007425 Eh
Zero-point correction 0.251067 Eh
Thermal correction to Energy 0.268874 Eh
Thermal correction to Enthalpy 0.269819 Eh
Thermal correction to Gibbs Free Energy 0.203545 Eh
Sum of electronic and zero-point Energies -984.745941 Eh
Sum of electronic and thermal Energies -984.728133 Eh
Sum of electronic and thermal Enthalpies -984.727189 Eh
Sum of electronic and thermal Free Energies -984.793462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0126 -2.1302 0.0316 13.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8223 -108.5950 -132.4402 -2.4885 0.3710 -0.1547

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