GENERAL INFO

Title: 000208678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -1499.26404131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0361 2.0628 -4.1231 4.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2985 -171.9084 -162.4811 -3.2573 -7.9215 -14.0369

JOB |

Energies

Energy Value Units
SCF Done: -1499.26400272 Eh
Zero-point correction 0.478597 Eh
Thermal correction to Energy 0.504638 Eh
Thermal correction to Enthalpy 0.505582 Eh
Thermal correction to Gibbs Free Energy 0.418084 Eh
Sum of electronic and zero-point Energies -1498.785406 Eh
Sum of electronic and thermal Energies -1498.759365 Eh
Sum of electronic and thermal Enthalpies -1498.758421 Eh
Sum of electronic and thermal Free Energies -1498.845919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4194 -1.8817 4.0955 4.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3539 -172.2294 -161.9907 3.6301 6.4590 -14.2381

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