GENERAL INFO

Title: 000092300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 3 N 2 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: -2177.76759078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8145 1.0240 -7.2975 8.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7176 -142.3870 -144.8861 2.9920 12.6718 -4.3045

JOB |

Energies

Energy Value Units
SCF Done: -2177.76758584 Eh
Zero-point correction 0.200870 Eh
Thermal correction to Energy 0.220333 Eh
Thermal correction to Enthalpy 0.221277 Eh
Thermal correction to Gibbs Free Energy 0.147339 Eh
Sum of electronic and zero-point Energies -2177.566716 Eh
Sum of electronic and thermal Energies -2177.547253 Eh
Sum of electronic and thermal Enthalpies -2177.546308 Eh
Sum of electronic and thermal Free Energies -2177.620247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7512 3.5894 -6.4731 8.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2694 -139.8601 -147.3028 -2.0931 13.6481 -2.2399

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