GENERAL INFO

Title: 000044829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 2 O 1
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: -1225.49204777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0376 6.2811 -0.8287 6.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9197 -108.8386 -122.6869 -20.2453 7.2772 0.0551

JOB |

Energies

Energy Value Units
SCF Done: -1225.49203557 Eh
Zero-point correction 0.291422 Eh
Thermal correction to Energy 0.307529 Eh
Thermal correction to Enthalpy 0.308473 Eh
Thermal correction to Gibbs Free Energy 0.246386 Eh
Sum of electronic and zero-point Energies -1225.200613 Eh
Sum of electronic and thermal Energies -1225.184506 Eh
Sum of electronic and thermal Enthalpies -1225.183562 Eh
Sum of electronic and thermal Free Energies -1225.245650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3874 6.3018 0.5279 6.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2569 -104.2850 -122.4190 19.4832 6.4662 0.1220

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