GENERAL INFO

Title: 000189036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 2 N 2 O 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: -1986.37294893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9514 0.8261 -0.0893 5.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3098 -166.5527 -161.9011 -8.3851 0.1171 -0.1326

JOB |

Energies

Energy Value Units
SCF Done: -1986.37293979 Eh
Zero-point correction 0.300909 Eh
Thermal correction to Energy 0.324672 Eh
Thermal correction to Enthalpy 0.325616 Eh
Thermal correction to Gibbs Free Energy 0.245893 Eh
Sum of electronic and zero-point Energies -1986.072030 Eh
Sum of electronic and thermal Energies -1986.048268 Eh
Sum of electronic and thermal Enthalpies -1986.047324 Eh
Sum of electronic and thermal Free Energies -1986.127047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9572 0.7903 0.0137 5.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5003 -166.8910 -161.8941 9.6419 -0.0616 0.0279

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