GENERAL INFO

Title: 000049389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1 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: -1242.92681635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4012 3.6981 -2.2766 4.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9974 -109.5600 -117.5612 19.6059 -8.4612 -0.0239

JOB |

Energies

Energy Value Units
SCF Done: -1242.92685741 Eh
Zero-point correction 0.231457 Eh
Thermal correction to Energy 0.247716 Eh
Thermal correction to Enthalpy 0.248661 Eh
Thermal correction to Gibbs Free Energy 0.186104 Eh
Sum of electronic and zero-point Energies -1242.695401 Eh
Sum of electronic and thermal Energies -1242.679141 Eh
Sum of electronic and thermal Enthalpies -1242.678197 Eh
Sum of electronic and thermal Free Energies -1242.740753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5488 3.5588 2.3376 4.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5916 -107.2378 -117.7662 -16.5891 -7.4240 0.5415

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