GENERAL INFO

Title: 000036242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 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: -1626.22461301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0500 -0.1651 0.4720 5.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7826 -133.1595 -118.6121 -0.2875 -0.0185 -5.0408

JOB |

Energies

Energy Value Units
SCF Done: -1626.22459257 Eh
Zero-point correction 0.208862 Eh
Thermal correction to Energy 0.225990 Eh
Thermal correction to Enthalpy 0.226934 Eh
Thermal correction to Gibbs Free Energy 0.163091 Eh
Sum of electronic and zero-point Energies -1626.015730 Eh
Sum of electronic and thermal Energies -1625.998603 Eh
Sum of electronic and thermal Enthalpies -1625.997659 Eh
Sum of electronic and thermal Free Energies -1626.061502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0270 -0.2607 0.6438 5.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8016 -132.0883 -119.5847 -0.5632 1.0236 -6.3356

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