GENERAL INFO

Title: 000295424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN2O
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: -1263.58173149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6911 -3.5349 -0.1228 4.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7696 -113.9724 -131.4778 6.3499 0.3134 0.7006

JOB |

Energies

Energy Value Units
SCF Done: -1263.58168390 Eh
Zero-point correction 0.292916 Eh
Thermal correction to Energy 0.312177 Eh
Thermal correction to Enthalpy 0.313121 Eh
Thermal correction to Gibbs Free Energy 0.242626 Eh
Sum of electronic and zero-point Energies -1263.288768 Eh
Sum of electronic and thermal Energies -1263.269507 Eh
Sum of electronic and thermal Enthalpies -1263.268562 Eh
Sum of electronic and thermal Free Energies -1263.339057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5329 3.6517 -0.0144 4.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6960 -114.2154 -131.5038 -6.8316 -0.0494 -0.0537

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