GENERAL INFO

Title: 000148439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1352.33780165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4070 8.0115 1.2172 8.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6909 -117.8560 -132.9471 12.0874 10.7840 -2.6076

JOB |

Energies

Energy Value Units
SCF Done: -1352.33781336 Eh
Zero-point correction 0.242856 Eh
Thermal correction to Energy 0.260842 Eh
Thermal correction to Enthalpy 0.261786 Eh
Thermal correction to Gibbs Free Energy 0.196907 Eh
Sum of electronic and zero-point Energies -1352.094958 Eh
Sum of electronic and thermal Energies -1352.076971 Eh
Sum of electronic and thermal Enthalpies -1352.076027 Eh
Sum of electronic and thermal Free Energies -1352.140907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3711 7.6355 -1.3379 8.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5331 -118.7025 -129.3716 16.1386 8.2256 -4.8539

Report data Creative Commons License
This HTML file Creative Commons License