GENERAL INFO

Title: 000156326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1246.27839167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0682 -0.7906 -0.9077 2.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7590 -112.9414 -121.9495 -1.2871 -7.7449 6.1202

JOB |

Energies

Energy Value Units
SCF Done: -1246.27845523 Eh
Zero-point correction 0.285802 Eh
Thermal correction to Energy 0.302319 Eh
Thermal correction to Enthalpy 0.303263 Eh
Thermal correction to Gibbs Free Energy 0.241446 Eh
Sum of electronic and zero-point Energies -1245.992653 Eh
Sum of electronic and thermal Energies -1245.976136 Eh
Sum of electronic and thermal Enthalpies -1245.975192 Eh
Sum of electronic and thermal Free Energies -1246.037009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0119 0.8436 0.9836 2.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4089 -112.4499 -121.8183 1.4066 7.3748 5.5201

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