GENERAL INFO

Title: 000193859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 1 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1401.50181936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8543 3.4720 2.2290 7.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9422 -120.7010 -119.0822 -3.6914 -11.9650 1.9854

JOB |

Energies

Energy Value Units
SCF Done: -1401.50187348 Eh
Zero-point correction 0.378631 Eh
Thermal correction to Energy 0.401503 Eh
Thermal correction to Enthalpy 0.402447 Eh
Thermal correction to Gibbs Free Energy 0.324430 Eh
Sum of electronic and zero-point Energies -1401.123243 Eh
Sum of electronic and thermal Energies -1401.100371 Eh
Sum of electronic and thermal Enthalpies -1401.099427 Eh
Sum of electronic and thermal Free Energies -1401.177443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0672 -3.7561 -1.3348 8.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5572 -120.2642 -121.8821 6.8137 7.4521 1.8399

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