GENERAL INFO

Title: 000064882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1286.77801030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8191 0.2036 3.1417 4.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7149 -126.6907 -131.4678 -5.8866 7.2376 9.5872

JOB |

Energies

Energy Value Units
SCF Done: -1286.77792428 Eh
Zero-point correction 0.334221 Eh
Thermal correction to Energy 0.354899 Eh
Thermal correction to Enthalpy 0.355843 Eh
Thermal correction to Gibbs Free Energy 0.277836 Eh
Sum of electronic and zero-point Energies -1286.443703 Eh
Sum of electronic and thermal Energies -1286.423025 Eh
Sum of electronic and thermal Enthalpies -1286.422081 Eh
Sum of electronic and thermal Free Energies -1286.500088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0348 -0.1022 -2.9395 4.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7126 -127.5703 -131.5850 4.9533 9.3362 -10.0104

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