GENERAL INFO

Title: 000162054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 3 O 2
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: -1429.66203862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9150 -6.1964 1.8446 7.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7914 -129.4447 -135.7903 -5.2440 -2.9127 -4.4120

JOB |

Energies

Energy Value Units
SCF Done: -1429.66207322 Eh
Zero-point correction 0.276393 Eh
Thermal correction to Energy 0.295764 Eh
Thermal correction to Enthalpy 0.296708 Eh
Thermal correction to Gibbs Free Energy 0.227273 Eh
Sum of electronic and zero-point Energies -1429.385680 Eh
Sum of electronic and thermal Energies -1429.366310 Eh
Sum of electronic and thermal Enthalpies -1429.365366 Eh
Sum of electronic and thermal Free Energies -1429.434801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9040 -5.9584 -2.5233 7.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9535 -130.5819 -134.3751 5.6651 -0.5894 4.7775

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