GENERAL INFO

Title: 000107225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 4 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: -1595.83010054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2229 -0.3704 0.6446 1.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7104 -154.6879 -155.7978 -1.6374 3.2604 10.1223

JOB |

Energies

Energy Value Units
SCF Done: -1595.83006646 Eh
Zero-point correction 0.267846 Eh
Thermal correction to Energy 0.290844 Eh
Thermal correction to Enthalpy 0.291788 Eh
Thermal correction to Gibbs Free Energy 0.212673 Eh
Sum of electronic and zero-point Energies -1595.562221 Eh
Sum of electronic and thermal Energies -1595.539223 Eh
Sum of electronic and thermal Enthalpies -1595.538279 Eh
Sum of electronic and thermal Free Energies -1595.617394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2950 -0.1576 0.5873 1.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9741 -154.7440 -154.1433 -5.4991 5.6809 9.1383

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