GENERAL INFO

Title: 000040245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 3 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: -1922.71962400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6388 -0.2769 -0.4274 1.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6131 -152.4158 -143.2615 1.5292 3.7095 3.0149

JOB |

Energies

Energy Value Units
SCF Done: -1922.71962950 Eh
Zero-point correction 0.211545 Eh
Thermal correction to Energy 0.232027 Eh
Thermal correction to Enthalpy 0.232971 Eh
Thermal correction to Gibbs Free Energy 0.159034 Eh
Sum of electronic and zero-point Energies -1922.508085 Eh
Sum of electronic and thermal Energies -1922.487602 Eh
Sum of electronic and thermal Enthalpies -1922.486658 Eh
Sum of electronic and thermal Free Energies -1922.560596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6383 0.2949 0.4168 1.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5348 -152.2855 -143.4341 -1.6805 -3.9458 3.2001

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