GENERAL INFO

Title: 000028268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 Cl 1 N 2 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: -1458.84326565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0160 1.1596 -0.3263 1.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7835 -144.9100 -156.1328 -4.2752 -1.6405 0.4175

JOB |

Energies

Energy Value Units
SCF Done: -1458.84315338 Eh
Zero-point correction 0.430732 Eh
Thermal correction to Energy 0.454038 Eh
Thermal correction to Enthalpy 0.454983 Eh
Thermal correction to Gibbs Free Energy 0.373362 Eh
Sum of electronic and zero-point Energies -1458.412421 Eh
Sum of electronic and thermal Energies -1458.389115 Eh
Sum of electronic and thermal Enthalpies -1458.388171 Eh
Sum of electronic and thermal Free Energies -1458.469791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 -1.0790 0.4895 1.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6853 -146.1050 -156.1346 1.1568 1.3574 -1.2375

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