GENERAL INFO

Title: 000029972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 3 O 2
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: -1274.92470869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5056 -1.6721 0.0038 7.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2797 -109.9187 -121.2922 -9.4439 0.0244 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1274.92470549 Eh
Zero-point correction 0.207680 Eh
Thermal correction to Energy 0.224016 Eh
Thermal correction to Enthalpy 0.224960 Eh
Thermal correction to Gibbs Free Energy 0.160606 Eh
Sum of electronic and zero-point Energies -1274.717025 Eh
Sum of electronic and thermal Energies -1274.700690 Eh
Sum of electronic and thermal Enthalpies -1274.699746 Eh
Sum of electronic and thermal Free Energies -1274.764100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5227 1.5932 0.0030 7.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0215 -110.3743 -121.2922 -10.6321 -0.0208 -0.0053

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