GENERAL INFO

Title: 000287843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClN2
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: -1302.56797857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9622 -3.5422 -0.4700 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8517 -141.3380 -131.9361 8.8189 -3.7128 6.6492

JOB |

Energies

Energy Value Units
SCF Done: -1302.56796543 Eh
Zero-point correction 0.310931 Eh
Thermal correction to Energy 0.329311 Eh
Thermal correction to Enthalpy 0.330255 Eh
Thermal correction to Gibbs Free Energy 0.262167 Eh
Sum of electronic and zero-point Energies -1302.257035 Eh
Sum of electronic and thermal Energies -1302.238655 Eh
Sum of electronic and thermal Enthalpies -1302.237710 Eh
Sum of electronic and thermal Free Energies -1302.305799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5424 -3.6456 -0.3267 3.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0371 -136.6644 -132.8219 9.2743 -4.8328 6.7108

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