GENERAL INFO

Title: 000035674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 15 N 3 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: -7749.28292412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5351 -2.6833 0.0069 3.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.6916 -314.2528 -287.0358 3.0305 -1.0144 0.2646

JOB |

Energies

Energy Value Units
SCF Done: -7749.28290913 Eh
Zero-point correction 0.179614 Eh
Thermal correction to Energy 0.217603 Eh
Thermal correction to Enthalpy 0.218547 Eh
Thermal correction to Gibbs Free Energy 0.099244 Eh
Sum of electronic and zero-point Energies -7749.103295 Eh
Sum of electronic and thermal Energies -7749.065306 Eh
Sum of electronic and thermal Enthalpies -7749.064362 Eh
Sum of electronic and thermal Free Energies -7749.183665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4778 2.7362 -0.0116 3.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.9516 -314.8531 -287.0311 -3.1194 0.9805 0.4339

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