GENERAL INFO

Title: 000133538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 1 O 2
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: -1361.88809623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2906 1.2929 -0.1648 1.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1071 -134.5141 -134.4605 0.7777 0.9770 3.8785

JOB |

Energies

Energy Value Units
SCF Done: -1361.88807965 Eh
Zero-point correction 0.337915 Eh
Thermal correction to Energy 0.358095 Eh
Thermal correction to Enthalpy 0.359040 Eh
Thermal correction to Gibbs Free Energy 0.289084 Eh
Sum of electronic and zero-point Energies -1361.550165 Eh
Sum of electronic and thermal Energies -1361.529984 Eh
Sum of electronic and thermal Enthalpies -1361.529040 Eh
Sum of electronic and thermal Free Energies -1361.598996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2806 1.3008 0.1139 1.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3036 -134.8480 -134.1591 -0.4051 1.0761 -3.9111

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