GENERAL INFO

Title: 000034418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 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: -1484.11363125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7346 5.0165 -1.6505 6.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5557 -143.5634 -143.9083 5.0393 7.8582 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -1484.11360975 Eh
Zero-point correction 0.216429 Eh
Thermal correction to Energy 0.235169 Eh
Thermal correction to Enthalpy 0.236113 Eh
Thermal correction to Gibbs Free Energy 0.166407 Eh
Sum of electronic and zero-point Energies -1483.897181 Eh
Sum of electronic and thermal Energies -1483.878441 Eh
Sum of electronic and thermal Enthalpies -1483.877497 Eh
Sum of electronic and thermal Free Energies -1483.947203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6287 -5.3335 -0.4775 6.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8603 -142.0274 -141.7710 -4.6945 -13.0292 -0.0179

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