GENERAL INFO

Title: 000250832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN4
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: -1296.54590201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2799 5.9261 -1.3215 6.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4331 -85.8876 -132.5690 16.0100 1.9744 -7.4298

JOB |

Energies

Energy Value Units
SCF Done: -1296.54591669 Eh
Zero-point correction 0.277035 Eh
Thermal correction to Energy 0.296733 Eh
Thermal correction to Enthalpy 0.297677 Eh
Thermal correction to Gibbs Free Energy 0.226445 Eh
Sum of electronic and zero-point Energies -1296.268882 Eh
Sum of electronic and thermal Energies -1296.249184 Eh
Sum of electronic and thermal Enthalpies -1296.248240 Eh
Sum of electronic and thermal Free Energies -1296.319472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7714 5.9454 0.1199 6.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6697 -81.9535 -134.4827 -9.9648 4.3299 0.1444

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