GENERAL INFO

Title: 000290368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2O2
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: -1225.67088638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9461 -3.6614 1.8798 5.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3726 -116.2568 -106.6223 0.8900 5.1493 -2.5620

JOB |

Energies

Energy Value Units
SCF Done: -1225.67088345 Eh
Zero-point correction 0.305190 Eh
Thermal correction to Energy 0.323061 Eh
Thermal correction to Enthalpy 0.324005 Eh
Thermal correction to Gibbs Free Energy 0.256498 Eh
Sum of electronic and zero-point Energies -1225.365693 Eh
Sum of electronic and thermal Energies -1225.347822 Eh
Sum of electronic and thermal Enthalpies -1225.346878 Eh
Sum of electronic and thermal Free Energies -1225.414385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4273 3.4612 -1.3784 5.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1173 -115.1644 -107.6634 3.8468 -7.5164 -2.9441

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