GENERAL INFO

Title: 000076511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 2 N 4 O 3
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: -1982.42114150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9813 -0.8577 0.6009 8.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3743 -160.0032 -145.9372 10.5621 14.3892 2.1437

JOB |

Energies

Energy Value Units
SCF Done: -1982.42117834 Eh
Zero-point correction 0.298549 Eh
Thermal correction to Energy 0.323945 Eh
Thermal correction to Enthalpy 0.324889 Eh
Thermal correction to Gibbs Free Energy 0.237931 Eh
Sum of electronic and zero-point Energies -1982.122630 Eh
Sum of electronic and thermal Energies -1982.097234 Eh
Sum of electronic and thermal Enthalpies -1982.096289 Eh
Sum of electronic and thermal Free Energies -1982.183247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9874 0.9337 -0.3605 8.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6817 -152.6154 -153.2120 -5.1336 -16.5982 7.4967

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