GENERAL INFO

Title: 000074519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1094.09879432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3241 -3.7215 4.4177 6.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6723 -96.6797 -108.1330 -5.7428 5.1960 -3.1153

JOB |

Energies

Energy Value Units
SCF Done: -1094.09883002 Eh
Zero-point correction 0.262981 Eh
Thermal correction to Energy 0.278086 Eh
Thermal correction to Enthalpy 0.279030 Eh
Thermal correction to Gibbs Free Energy 0.220193 Eh
Sum of electronic and zero-point Energies -1093.835849 Eh
Sum of electronic and thermal Energies -1093.820744 Eh
Sum of electronic and thermal Enthalpies -1093.819800 Eh
Sum of electronic and thermal Free Energies -1093.878637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0894 5.1424 1.6670 6.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7891 -93.3972 -107.5438 -4.6954 -1.5695 -2.4954

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