GENERAL INFO

Title: 000003016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 O 1
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: -1261.14587687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3372 -3.0338 -1.3580 3.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3504 -143.6274 -117.7544 -10.6060 -3.0622 4.9730

JOB |

Energies

Energy Value Units
SCF Done: -1261.14589898 Eh
Zero-point correction 0.250608 Eh
Thermal correction to Energy 0.267369 Eh
Thermal correction to Enthalpy 0.268313 Eh
Thermal correction to Gibbs Free Energy 0.205688 Eh
Sum of electronic and zero-point Energies -1260.895291 Eh
Sum of electronic and thermal Energies -1260.878530 Eh
Sum of electronic and thermal Enthalpies -1260.877586 Eh
Sum of electronic and thermal Free Energies -1260.940211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4585 2.9587 1.4825 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6578 -146.4118 -117.2998 8.3796 3.5296 3.4408

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