GENERAL INFO

Title: 000295244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO
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: -1589.15656489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5580 1.6245 0.3298 3.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9562 -119.4644 -118.5136 -9.8338 -3.2232 2.8205

JOB |

Energies

Energy Value Units
SCF Done: -1589.15656187 Eh
Zero-point correction 0.212917 Eh
Thermal correction to Energy 0.228206 Eh
Thermal correction to Enthalpy 0.229150 Eh
Thermal correction to Gibbs Free Energy 0.169564 Eh
Sum of electronic and zero-point Energies -1588.943645 Eh
Sum of electronic and thermal Energies -1588.928356 Eh
Sum of electronic and thermal Enthalpies -1588.927412 Eh
Sum of electronic and thermal Free Energies -1588.986998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6307 -1.2826 0.7623 3.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9698 -116.7120 -123.3080 7.3192 -4.0797 0.5392

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