GENERAL INFO

Title: 000199186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1258.06104978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7347 1.0613 -1.3452 2.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0107 -91.2227 -107.1586 -15.4576 9.4543 -4.4254

JOB |

Energies

Energy Value Units
SCF Done: -1258.06102175 Eh
Zero-point correction 0.209123 Eh
Thermal correction to Energy 0.224722 Eh
Thermal correction to Enthalpy 0.225666 Eh
Thermal correction to Gibbs Free Energy 0.164548 Eh
Sum of electronic and zero-point Energies -1257.851898 Eh
Sum of electronic and thermal Energies -1257.836300 Eh
Sum of electronic and thermal Enthalpies -1257.835356 Eh
Sum of electronic and thermal Free Energies -1257.896474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 1.2523 0.7080 1.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2205 -86.4399 -106.5279 19.1714 4.5587 -0.9870

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