GENERAL INFO

Title: 000200861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 7
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: -1229.33694816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5206 0.1838 0.2883 3.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6125 -109.1720 -99.1982 1.1189 1.5540 12.1223

JOB |

Energies

Energy Value Units
SCF Done: -1229.33692746 Eh
Zero-point correction 0.204871 Eh
Thermal correction to Energy 0.220533 Eh
Thermal correction to Enthalpy 0.221477 Eh
Thermal correction to Gibbs Free Energy 0.160515 Eh
Sum of electronic and zero-point Energies -1229.132057 Eh
Sum of electronic and thermal Energies -1229.116394 Eh
Sum of electronic and thermal Enthalpies -1229.115450 Eh
Sum of electronic and thermal Free Energies -1229.176412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5237 0.3122 -0.0023 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8871 -91.1074 -117.2929 -2.1792 -0.0094 0.0283

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