GENERAL INFO

Title: 000295213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO2
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: -1703.54361986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8641 -1.2366 3.5724 4.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9043 -133.8433 -131.7435 -7.4105 23.7489 -2.1826

JOB |

Energies

Energy Value Units
SCF Done: -1703.54360600 Eh
Zero-point correction 0.244579 Eh
Thermal correction to Energy 0.263321 Eh
Thermal correction to Enthalpy 0.264265 Eh
Thermal correction to Gibbs Free Energy 0.194543 Eh
Sum of electronic and zero-point Energies -1703.299027 Eh
Sum of electronic and thermal Energies -1703.280285 Eh
Sum of electronic and thermal Enthalpies -1703.279341 Eh
Sum of electronic and thermal Free Energies -1703.349063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5622 3.3457 0.0167 4.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0090 -121.2234 -134.9722 18.4731 0.0239 -0.0747

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