GENERAL INFO

Title: 000202866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1017.94191837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3637 -3.0586 -1.8176 3.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9272 -102.5460 -83.8677 -2.6214 8.4168 1.5452

JOB |

Energies

Energy Value Units
SCF Done: -1017.94190886 Eh
Zero-point correction 0.247616 Eh
Thermal correction to Energy 0.263124 Eh
Thermal correction to Enthalpy 0.264068 Eh
Thermal correction to Gibbs Free Energy 0.203077 Eh
Sum of electronic and zero-point Energies -1017.694293 Eh
Sum of electronic and thermal Energies -1017.678785 Eh
Sum of electronic and thermal Enthalpies -1017.677841 Eh
Sum of electronic and thermal Free Energies -1017.738832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0256 -2.9993 -1.6558 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9110 -100.1961 -85.8197 -4.9748 8.4184 1.4564

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