GENERAL INFO

Title: 000034795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1095.26701374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5962 -0.1500 0.3262 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2253 -104.8249 -105.2876 -3.3454 -2.6381 3.2324

JOB |

Energies

Energy Value Units
SCF Done: -1095.26710204 Eh
Zero-point correction 0.284021 Eh
Thermal correction to Energy 0.300271 Eh
Thermal correction to Enthalpy 0.301215 Eh
Thermal correction to Gibbs Free Energy 0.240170 Eh
Sum of electronic and zero-point Energies -1094.983081 Eh
Sum of electronic and thermal Energies -1094.966831 Eh
Sum of electronic and thermal Enthalpies -1094.965887 Eh
Sum of electronic and thermal Free Energies -1095.026932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5864 0.1153 0.4032 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2914 -104.2846 -104.5536 -5.2192 -3.6873 3.7166

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