GENERAL INFO

Title: 000045848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1365.23088095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6058 1.1937 -0.1484 3.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1563 -138.0151 -140.6752 -7.5854 -0.6174 -1.1002

JOB |

Energies

Energy Value Units
SCF Done: -1365.23094967 Eh
Zero-point correction 0.389432 Eh
Thermal correction to Energy 0.411499 Eh
Thermal correction to Enthalpy 0.412444 Eh
Thermal correction to Gibbs Free Energy 0.335356 Eh
Sum of electronic and zero-point Energies -1364.841518 Eh
Sum of electronic and thermal Energies -1364.819450 Eh
Sum of electronic and thermal Enthalpies -1364.818506 Eh
Sum of electronic and thermal Free Energies -1364.895594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6088 -1.1838 0.1616 3.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0855 -138.2344 -140.5310 7.3081 -0.1421 -1.3506

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