GENERAL INFO

Title: 000055883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36858
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: -1287.92773288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3648 -2.0960 -2.3252 6.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4844 -120.6674 -136.7381 2.2189 -1.2484 -0.3675

JOB |

Energies

Energy Value Units
SCF Done: -1287.92773888 Eh
Zero-point correction 0.357040 Eh
Thermal correction to Energy 0.377497 Eh
Thermal correction to Enthalpy 0.378441 Eh
Thermal correction to Gibbs Free Energy 0.303417 Eh
Sum of electronic and zero-point Energies -1287.570699 Eh
Sum of electronic and thermal Energies -1287.550242 Eh
Sum of electronic and thermal Enthalpies -1287.549298 Eh
Sum of electronic and thermal Free Energies -1287.624322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4594 1.7454 2.3940 6.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5757 -120.7835 -136.4735 0.2989 2.0604 -0.9960

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