GENERAL INFO

Title: 000233912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O2
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: -1299.45429862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5584 0.2067 1.5410 4.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0965 -124.5666 -126.7534 2.6873 -11.5238 0.9435

JOB |

Energies

Energy Value Units
SCF Done: -1299.45427030 Eh
Zero-point correction 0.272961 Eh
Thermal correction to Energy 0.290463 Eh
Thermal correction to Enthalpy 0.291407 Eh
Thermal correction to Gibbs Free Energy 0.224729 Eh
Sum of electronic and zero-point Energies -1299.181309 Eh
Sum of electronic and thermal Energies -1299.163807 Eh
Sum of electronic and thermal Enthalpies -1299.162863 Eh
Sum of electronic and thermal Free Energies -1299.229541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7442 0.3219 -0.7668 4.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4610 -120.6942 -126.5401 9.2238 -5.4126 1.4293

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