GENERAL INFO

Title: 000051990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 Cl 1 N 3
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: -1480.36711371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8407 1.8342 -2.0074 7.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5888 -152.9905 -163.1657 6.2410 -5.2444 -7.5068

JOB |

Energies

Energy Value Units
SCF Done: -1480.36704666 Eh
Zero-point correction 0.498071 Eh
Thermal correction to Energy 0.525225 Eh
Thermal correction to Enthalpy 0.526169 Eh
Thermal correction to Gibbs Free Energy 0.437450 Eh
Sum of electronic and zero-point Energies -1479.868976 Eh
Sum of electronic and thermal Energies -1479.841822 Eh
Sum of electronic and thermal Enthalpies -1479.840878 Eh
Sum of electronic and thermal Free Energies -1479.929596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6204 -2.7216 -1.7162 7.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1205 -151.2701 -166.2353 9.1310 4.4244 3.9920

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