GENERAL INFO

Title: 000049427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1363.05108016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4195 -2.4801 3.5777 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1113 -152.3227 -133.2890 -6.8433 0.5857 1.7728

JOB |

Energies

Energy Value Units
SCF Done: -1363.05109509 Eh
Zero-point correction 0.359733 Eh
Thermal correction to Energy 0.382094 Eh
Thermal correction to Enthalpy 0.383038 Eh
Thermal correction to Gibbs Free Energy 0.303998 Eh
Sum of electronic and zero-point Energies -1362.691363 Eh
Sum of electronic and thermal Energies -1362.669001 Eh
Sum of electronic and thermal Enthalpies -1362.668057 Eh
Sum of electronic and thermal Free Energies -1362.747097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6126 -2.4938 3.4850 4.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9364 -149.8782 -133.0720 -9.3213 0.0303 0.0917

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