GENERAL INFO

Title: 000048514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 N 2 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: -1644.34481707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1158 -0.0364 -2.3401 3.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4286 -119.4610 -131.3426 14.6408 -2.2734 -1.7865

JOB |

Energies

Energy Value Units
SCF Done: -1644.34478661 Eh
Zero-point correction 0.226152 Eh
Thermal correction to Energy 0.243891 Eh
Thermal correction to Enthalpy 0.244836 Eh
Thermal correction to Gibbs Free Energy 0.178835 Eh
Sum of electronic and zero-point Energies -1644.118634 Eh
Sum of electronic and thermal Energies -1644.100895 Eh
Sum of electronic and thermal Enthalpies -1644.099951 Eh
Sum of electronic and thermal Free Energies -1644.165951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1953 2.1406 0.7446 3.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3359 -128.7304 -119.6781 -3.7282 14.1935 -0.8084

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