GENERAL INFO

Title: 000200082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1480.79184350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0321 -0.6929 -1.6116 2.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5483 -151.4648 -151.9363 -4.8082 17.2765 -1.6993

JOB |

Energies

Energy Value Units
SCF Done: -1480.79183324 Eh
Zero-point correction 0.442428 Eh
Thermal correction to Energy 0.469287 Eh
Thermal correction to Enthalpy 0.470231 Eh
Thermal correction to Gibbs Free Energy 0.379176 Eh
Sum of electronic and zero-point Energies -1480.349405 Eh
Sum of electronic and thermal Energies -1480.322546 Eh
Sum of electronic and thermal Enthalpies -1480.321602 Eh
Sum of electronic and thermal Free Energies -1480.412658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0756 0.7981 1.5044 2.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2804 -151.6823 -150.5505 3.8142 -15.9474 -1.8166

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