GENERAL INFO

Title: 000207815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 1 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: -1205.86043027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1930 2.6610 -1.9800 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1767 -113.1632 -115.8262 0.3350 -1.8647 2.8359

JOB |

Energies

Energy Value Units
SCF Done: -1205.86044789 Eh
Zero-point correction 0.234594 Eh
Thermal correction to Energy 0.249986 Eh
Thermal correction to Enthalpy 0.250930 Eh
Thermal correction to Gibbs Free Energy 0.190660 Eh
Sum of electronic and zero-point Energies -1205.625853 Eh
Sum of electronic and thermal Energies -1205.610462 Eh
Sum of electronic and thermal Enthalpies -1205.609518 Eh
Sum of electronic and thermal Free Energies -1205.669788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2326 3.0816 -1.1870 3.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0843 -115.0363 -114.0673 2.1620 -2.2132 3.0716

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