GENERAL INFO

Title: 000135015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -875.285310122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2128 1.6937 -1.0143 2.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1818 -101.9432 -118.5405 4.9934 -0.2037 1.0325

JOB |

Energies

Energy Value Units
SCF Done: -875.285335611 Eh
Zero-point correction 0.295390 Eh
Thermal correction to Energy 0.313337 Eh
Thermal correction to Enthalpy 0.314281 Eh
Thermal correction to Gibbs Free Energy 0.246874 Eh
Sum of electronic and zero-point Energies -874.989946 Eh
Sum of electronic and thermal Energies -874.971999 Eh
Sum of electronic and thermal Enthalpies -874.971055 Eh
Sum of electronic and thermal Free Energies -875.038462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0225 -0.5494 -0.9882 2.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7825 -102.3789 -118.5605 -5.6664 0.6212 -0.0334

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