GENERAL INFO

Title: 000124087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1303.72916387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6890 0.5206 3.3685 4.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3526 -124.1704 -131.5999 -6.3477 -1.8055 1.6402

JOB |

Energies

Energy Value Units
SCF Done: -1303.72919398 Eh
Zero-point correction 0.333190 Eh
Thermal correction to Energy 0.351607 Eh
Thermal correction to Enthalpy 0.352551 Eh
Thermal correction to Gibbs Free Energy 0.286336 Eh
Sum of electronic and zero-point Energies -1303.396004 Eh
Sum of electronic and thermal Energies -1303.377587 Eh
Sum of electronic and thermal Enthalpies -1303.376643 Eh
Sum of electronic and thermal Free Energies -1303.442858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7372 0.9359 3.2376 4.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2735 -122.5956 -131.6345 -1.4088 -3.4429 2.6539

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