GENERAL INFO

Title: 000298622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4
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: -875.196167614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0717 -0.6938 -0.1379 3.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4684 -108.0599 -124.8614 9.1142 3.4648 9.9386

JOB |

Energies

Energy Value Units
SCF Done: -875.196222786 Eh
Zero-point correction 0.292647 Eh
Thermal correction to Energy 0.310632 Eh
Thermal correction to Enthalpy 0.311576 Eh
Thermal correction to Gibbs Free Energy 0.245071 Eh
Sum of electronic and zero-point Energies -874.903576 Eh
Sum of electronic and thermal Energies -874.885591 Eh
Sum of electronic and thermal Enthalpies -874.884647 Eh
Sum of electronic and thermal Free Energies -874.951152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0489 -0.7810 0.1821 3.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7121 -102.8683 -129.4588 9.8894 -0.7646 0.4207

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