GENERAL INFO

Title: 000055166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 N 3 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: -1397.31161656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4297 -2.9843 -3.4693 7.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8061 -138.0400 -137.0795 10.3152 -3.9744 -9.5248

JOB |

Energies

Energy Value Units
SCF Done: -1397.31154790 Eh
Zero-point correction 0.365793 Eh
Thermal correction to Energy 0.388444 Eh
Thermal correction to Enthalpy 0.389389 Eh
Thermal correction to Gibbs Free Energy 0.309492 Eh
Sum of electronic and zero-point Energies -1396.945755 Eh
Sum of electronic and thermal Energies -1396.923103 Eh
Sum of electronic and thermal Enthalpies -1396.922159 Eh
Sum of electronic and thermal Free Energies -1397.002056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8056 2.7661 -3.0113 7.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9693 -136.1433 -137.0930 7.5672 5.4761 8.4577

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