GENERAL INFO

Title: 000045426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1266.85243030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7722 0.4166 1.4626 1.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2856 -133.2708 -118.7782 6.7163 4.3445 -2.3591

JOB |

Energies

Energy Value Units
SCF Done: -1266.85241124 Eh
Zero-point correction 0.344787 Eh
Thermal correction to Energy 0.366105 Eh
Thermal correction to Enthalpy 0.367049 Eh
Thermal correction to Gibbs Free Energy 0.289720 Eh
Sum of electronic and zero-point Energies -1266.507625 Eh
Sum of electronic and thermal Energies -1266.486306 Eh
Sum of electronic and thermal Enthalpies -1266.485362 Eh
Sum of electronic and thermal Free Energies -1266.562691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8127 0.2359 1.4801 1.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6794 -132.0943 -119.1040 5.1371 4.0850 -3.1484

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