GENERAL INFO

Title: 000205902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClN2O2
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: -1455.22037001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8424 2.1434 4.6496 5.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0484 -137.5263 -157.4968 -6.0749 21.1689 4.2520

JOB |

Energies

Energy Value Units
SCF Done: -1455.22042537 Eh
Zero-point correction 0.361838 Eh
Thermal correction to Energy 0.383997 Eh
Thermal correction to Enthalpy 0.384941 Eh
Thermal correction to Gibbs Free Energy 0.308052 Eh
Sum of electronic and zero-point Energies -1454.858588 Eh
Sum of electronic and thermal Energies -1454.836428 Eh
Sum of electronic and thermal Enthalpies -1454.835484 Eh
Sum of electronic and thermal Free Energies -1454.912373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7658 2.7385 -4.3403 5.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8378 -136.1035 -157.8995 2.4998 23.3983 -1.3506

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