GENERAL INFO

Title: 000048340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1247.48283925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0883 -0.5875 -2.4016 4.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9245 -137.9272 -122.6351 7.8499 1.8634 -10.3658

JOB |

Energies

Energy Value Units
SCF Done: -1247.48280598 Eh
Zero-point correction 0.305933 Eh
Thermal correction to Energy 0.324963 Eh
Thermal correction to Enthalpy 0.325907 Eh
Thermal correction to Gibbs Free Energy 0.253925 Eh
Sum of electronic and zero-point Energies -1247.176873 Eh
Sum of electronic and thermal Energies -1247.157843 Eh
Sum of electronic and thermal Enthalpies -1247.156899 Eh
Sum of electronic and thermal Free Energies -1247.228881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1748 -0.5924 2.2461 4.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1306 -138.7431 -119.5675 -10.0513 0.7841 6.4972

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