GENERAL INFO

Title: 000183686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 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: -1204.91515141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1592 -0.5544 2.1654 4.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8474 -107.7934 -110.3542 -0.3276 -1.4740 1.1101

JOB |

Energies

Energy Value Units
SCF Done: -1204.91512902 Eh
Zero-point correction 0.226804 Eh
Thermal correction to Energy 0.242851 Eh
Thermal correction to Enthalpy 0.243795 Eh
Thermal correction to Gibbs Free Energy 0.178682 Eh
Sum of electronic and zero-point Energies -1204.688325 Eh
Sum of electronic and thermal Energies -1204.672278 Eh
Sum of electronic and thermal Enthalpies -1204.671334 Eh
Sum of electronic and thermal Free Energies -1204.736447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1348 1.1325 1.9794 4.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6657 -108.4137 -109.5412 0.7123 2.6015 -1.4762

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