GENERAL INFO

Title: 000084980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1531.46343312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9982 3.0652 0.9177 6.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1046 -106.2161 -111.6358 -10.4939 -2.5117 0.9590

JOB |

Energies

Energy Value Units
SCF Done: -1531.46347145 Eh
Zero-point correction 0.233428 Eh
Thermal correction to Energy 0.250578 Eh
Thermal correction to Enthalpy 0.251522 Eh
Thermal correction to Gibbs Free Energy 0.186190 Eh
Sum of electronic and zero-point Energies -1531.230044 Eh
Sum of electronic and thermal Energies -1531.212894 Eh
Sum of electronic and thermal Enthalpies -1531.211950 Eh
Sum of electronic and thermal Free Energies -1531.277282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9232 3.2976 0.5070 6.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8245 -106.0998 -111.9402 -11.5027 -1.7978 0.0461

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