GENERAL INFO

Title: 000295385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN3O4
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: -1464.51200308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0498 7.3960 -0.3881 8.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6703 -114.9414 -137.5693 -8.9618 -1.0258 -2.1767

JOB |

Energies

Energy Value Units
SCF Done: -1464.51198307 Eh
Zero-point correction 0.244908 Eh
Thermal correction to Energy 0.264864 Eh
Thermal correction to Enthalpy 0.265808 Eh
Thermal correction to Gibbs Free Energy 0.193906 Eh
Sum of electronic and zero-point Energies -1464.267075 Eh
Sum of electronic and thermal Energies -1464.247119 Eh
Sum of electronic and thermal Enthalpies -1464.246175 Eh
Sum of electronic and thermal Free Energies -1464.318077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7082 7.5379 -0.0263 8.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1080 -115.7227 -137.7088 15.7695 0.2391 -0.1907

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