GENERAL INFO

Title: 000217802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131453
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: -1339.91735234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5954 0.5586 -2.3683 7.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7236 -137.9678 -135.2823 -5.5083 -4.9586 -1.7697

JOB |

Energies

Energy Value Units
SCF Done: -1339.91737612 Eh
Zero-point correction 0.325113 Eh
Thermal correction to Energy 0.344010 Eh
Thermal correction to Enthalpy 0.344954 Eh
Thermal correction to Gibbs Free Energy 0.276152 Eh
Sum of electronic and zero-point Energies -1339.592263 Eh
Sum of electronic and thermal Energies -1339.573366 Eh
Sum of electronic and thermal Enthalpies -1339.572422 Eh
Sum of electronic and thermal Free Energies -1339.641224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4343 -0.6589 2.8132 7.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9434 -137.6154 -135.3738 5.6195 5.8718 -1.3117

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