GENERAL INFO

Title: 000233471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClNO
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: -1247.49794994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0750 -1.3680 -0.2721 1.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2418 -122.3542 -129.0564 -11.7710 7.0448 -2.4525

JOB |

Energies

Energy Value Units
SCF Done: -1247.49794403 Eh
Zero-point correction 0.302823 Eh
Thermal correction to Energy 0.322761 Eh
Thermal correction to Enthalpy 0.323705 Eh
Thermal correction to Gibbs Free Energy 0.252985 Eh
Sum of electronic and zero-point Energies -1247.195121 Eh
Sum of electronic and thermal Energies -1247.175183 Eh
Sum of electronic and thermal Enthalpies -1247.174239 Eh
Sum of electronic and thermal Free Energies -1247.244959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 -1.2015 0.7117 1.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6973 -119.7945 -129.7612 14.8082 2.9265 0.3551

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