GENERAL INFO

Title: 000056874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Cl 1 N 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: -1268.04782926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4983 -1.6027 1.9203 3.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2078 -139.2923 -129.7142 9.7319 9.5726 -6.4972

JOB |

Energies

Energy Value Units
SCF Done: -1268.04775127 Eh
Zero-point correction 0.367778 Eh
Thermal correction to Energy 0.389016 Eh
Thermal correction to Enthalpy 0.389960 Eh
Thermal correction to Gibbs Free Energy 0.314933 Eh
Sum of electronic and zero-point Energies -1267.679973 Eh
Sum of electronic and thermal Energies -1267.658735 Eh
Sum of electronic and thermal Enthalpies -1267.657791 Eh
Sum of electronic and thermal Free Energies -1267.732818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0825 -2.0769 1.9617 3.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1411 -134.4620 -126.6100 11.1425 8.0960 -1.1589

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