GENERAL INFO

Title: 000081175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50173
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: -1982.42971775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3656 -1.0881 1.0846 15.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4768 -151.6633 -167.7146 -8.9574 13.8263 5.3080

JOB |

Energies

Energy Value Units
SCF Done: -1982.42974069 Eh
Zero-point correction 0.300272 Eh
Thermal correction to Energy 0.324791 Eh
Thermal correction to Enthalpy 0.325735 Eh
Thermal correction to Gibbs Free Energy 0.242377 Eh
Sum of electronic and zero-point Energies -1982.129469 Eh
Sum of electronic and thermal Energies -1982.104950 Eh
Sum of electronic and thermal Enthalpies -1982.104005 Eh
Sum of electronic and thermal Free Energies -1982.187364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3075 -1.3165 1.5444 15.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2350 -158.6662 -159.8409 -13.7436 9.5694 8.7353

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