GENERAL INFO

Title: 000112734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 2 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: -1907.31007397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8527 -1.8191 -0.4509 11.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1208 -153.3324 -155.2786 -16.8622 -0.0852 -1.6153

JOB |

Energies

Energy Value Units
SCF Done: -1907.31018166 Eh
Zero-point correction 0.297739 Eh
Thermal correction to Energy 0.320772 Eh
Thermal correction to Enthalpy 0.321716 Eh
Thermal correction to Gibbs Free Energy 0.240762 Eh
Sum of electronic and zero-point Energies -1907.012443 Eh
Sum of electronic and thermal Energies -1906.989410 Eh
Sum of electronic and thermal Enthalpies -1906.988466 Eh
Sum of electronic and thermal Free Energies -1907.069419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6775 2.7347 -0.4334 12.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0812 -151.1658 -155.1966 -12.7868 0.3210 1.5339

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