GENERAL INFO

Title: 000006475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1287.90678963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0349 -0.5384 1.2876 2.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6058 -131.5958 -125.6787 -10.2059 -5.1524 -3.0963

JOB |

Energies

Energy Value Units
SCF Done: -1287.90678378 Eh
Zero-point correction 0.353844 Eh
Thermal correction to Energy 0.374303 Eh
Thermal correction to Enthalpy 0.375247 Eh
Thermal correction to Gibbs Free Energy 0.302727 Eh
Sum of electronic and zero-point Energies -1287.552940 Eh
Sum of electronic and thermal Energies -1287.532481 Eh
Sum of electronic and thermal Enthalpies -1287.531537 Eh
Sum of electronic and thermal Free Energies -1287.604057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9058 -0.9073 1.2772 2.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7834 -128.2704 -125.5353 -8.8844 -5.1883 -1.6126

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