GENERAL INFO

Title: 000051707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 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: -1227.57639961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8478 -1.5457 -0.5152 5.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9779 -118.8227 -127.3919 -9.2489 4.3342 -0.9093

JOB |

Energies

Energy Value Units
SCF Done: -1227.57637750 Eh
Zero-point correction 0.319058 Eh
Thermal correction to Energy 0.336944 Eh
Thermal correction to Enthalpy 0.337889 Eh
Thermal correction to Gibbs Free Energy 0.271735 Eh
Sum of electronic and zero-point Energies -1227.257319 Eh
Sum of electronic and thermal Energies -1227.239433 Eh
Sum of electronic and thermal Enthalpies -1227.238489 Eh
Sum of electronic and thermal Free Energies -1227.304643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9160 1.2411 0.6732 5.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0928 -117.4209 -127.4247 7.3869 -3.5039 -0.6855

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