GENERAL INFO

Title: 000284819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19ClN2O2
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: -1339.90421990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9057 3.0466 1.0886 8.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3649 -123.0054 -136.1815 4.6123 3.0534 -0.6135

JOB |

Energies

Energy Value Units
SCF Done: -1339.90416170 Eh
Zero-point correction 0.320920 Eh
Thermal correction to Energy 0.341726 Eh
Thermal correction to Enthalpy 0.342670 Eh
Thermal correction to Gibbs Free Energy 0.269153 Eh
Sum of electronic and zero-point Energies -1339.583241 Eh
Sum of electronic and thermal Energies -1339.562436 Eh
Sum of electronic and thermal Enthalpies -1339.561492 Eh
Sum of electronic and thermal Free Energies -1339.635009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3991 -1.5472 0.1848 8.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6831 -123.2412 -135.5433 -5.9381 2.6107 0.7966

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