GENERAL INFO

Title: 000052734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -833.501195859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8803 6.1671 2.7491 7.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8769 -116.0099 -128.4367 -12.7935 -2.2078 -0.7945

JOB |

Energies

Energy Value Units
SCF Done: -833.501096881 Eh
Zero-point correction 0.216559 Eh
Thermal correction to Energy 0.233885 Eh
Thermal correction to Enthalpy 0.234829 Eh
Thermal correction to Gibbs Free Energy 0.169008 Eh
Sum of electronic and zero-point Energies -833.284538 Eh
Sum of electronic and thermal Energies -833.267212 Eh
Sum of electronic and thermal Enthalpies -833.266268 Eh
Sum of electronic and thermal Free Energies -833.332089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2096 5.7446 -0.7193 7.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9925 -115.4040 -122.0765 10.6536 -6.6440 -7.3544

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