GENERAL INFO

Title: 000207674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1304.90862905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4253 -0.2793 -2.2083 2.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7441 -138.0635 -136.2334 7.2653 -0.7601 -9.8038

JOB |

Energies

Energy Value Units
SCF Done: -1304.90863954 Eh
Zero-point correction 0.351515 Eh
Thermal correction to Energy 0.372266 Eh
Thermal correction to Enthalpy 0.373210 Eh
Thermal correction to Gibbs Free Energy 0.300695 Eh
Sum of electronic and zero-point Energies -1304.557124 Eh
Sum of electronic and thermal Energies -1304.536374 Eh
Sum of electronic and thermal Enthalpies -1304.535430 Eh
Sum of electronic and thermal Free Energies -1304.607945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5601 -0.4892 2.0773 2.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2423 -139.6596 -133.9549 -7.6393 -1.6724 8.5798

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