GENERAL INFO

Title: 000160240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1530.27107358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3692 3.0431 -1.3444 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1628 -110.3319 -104.3731 12.6018 -8.1738 5.5968

JOB |

Energies

Energy Value Units
SCF Done: -1530.27109611 Eh
Zero-point correction 0.214717 Eh
Thermal correction to Energy 0.229594 Eh
Thermal correction to Enthalpy 0.230538 Eh
Thermal correction to Gibbs Free Energy 0.170166 Eh
Sum of electronic and zero-point Energies -1530.056380 Eh
Sum of electronic and thermal Energies -1530.041502 Eh
Sum of electronic and thermal Enthalpies -1530.040558 Eh
Sum of electronic and thermal Free Energies -1530.100930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1565 2.8077 2.2345 5.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4316 -106.2893 -107.3605 -10.7173 -12.7061 -5.6862

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