GENERAL INFO

Title: 000193099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 N 1 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: -1170.19009692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5488 0.3362 1.5675 6.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8166 -107.8754 -111.1448 -6.9414 1.7177 0.2566

JOB |

Energies

Energy Value Units
SCF Done: -1170.19002895 Eh
Zero-point correction 0.273101 Eh
Thermal correction to Energy 0.289551 Eh
Thermal correction to Enthalpy 0.290495 Eh
Thermal correction to Gibbs Free Energy 0.227840 Eh
Sum of electronic and zero-point Energies -1169.916928 Eh
Sum of electronic and thermal Energies -1169.900478 Eh
Sum of electronic and thermal Enthalpies -1169.899534 Eh
Sum of electronic and thermal Free Energies -1169.962189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6449 0.3887 1.0775 6.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2179 -108.7166 -110.7318 -6.6170 1.0280 -0.6591

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