GENERAL INFO

Title: 000223223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18ClNO
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: -1323.57999855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0297 0.3995 -0.2165 2.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3460 -127.7790 -136.9257 2.6466 -3.6724 -6.2712

JOB |

Energies

Energy Value Units
SCF Done: -1323.57993027 Eh
Zero-point correction 0.316930 Eh
Thermal correction to Energy 0.337207 Eh
Thermal correction to Enthalpy 0.338152 Eh
Thermal correction to Gibbs Free Energy 0.265435 Eh
Sum of electronic and zero-point Energies -1323.263000 Eh
Sum of electronic and thermal Energies -1323.242723 Eh
Sum of electronic and thermal Enthalpies -1323.241779 Eh
Sum of electronic and thermal Free Energies -1323.314495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0187 -0.4824 0.1422 2.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0406 -125.8543 -138.7431 -2.4387 3.3409 -4.3453

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