GENERAL INFO

Title: 000179063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 3 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: -1622.36441667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4487 1.9118 -1.8670 2.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7719 -118.9180 -121.2042 19.3097 -14.7163 -1.0021

JOB |

Energies

Energy Value Units
SCF Done: -1622.36440938 Eh
Zero-point correction 0.210222 Eh
Thermal correction to Energy 0.227520 Eh
Thermal correction to Enthalpy 0.228464 Eh
Thermal correction to Gibbs Free Energy 0.163154 Eh
Sum of electronic and zero-point Energies -1622.154187 Eh
Sum of electronic and thermal Energies -1622.136889 Eh
Sum of electronic and thermal Enthalpies -1622.135945 Eh
Sum of electronic and thermal Free Energies -1622.201255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6453 -2.1798 1.4745 2.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7754 -116.2480 -121.5351 -22.5792 11.1620 -1.0333

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