GENERAL INFO

Title: 000021833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 N 1 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: -1589.14001817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4832 0.4557 1.7365 2.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8671 -124.3699 -118.7531 -17.0726 2.5746 -1.4213

JOB |

Energies

Energy Value Units
SCF Done: -1589.14004002 Eh
Zero-point correction 0.212446 Eh
Thermal correction to Energy 0.228812 Eh
Thermal correction to Enthalpy 0.229756 Eh
Thermal correction to Gibbs Free Energy 0.166549 Eh
Sum of electronic and zero-point Energies -1588.927594 Eh
Sum of electronic and thermal Energies -1588.911228 Eh
Sum of electronic and thermal Enthalpies -1588.910284 Eh
Sum of electronic and thermal Free Energies -1588.973491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5327 -0.3589 -1.7157 2.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1198 -119.6474 -118.9455 20.3192 -0.7997 -2.9267

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