GENERAL INFO

Title: 000222776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32ClNO
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: -1331.95372006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0238 1.3270 0.1166 1.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5073 -156.1694 -141.5116 4.1942 -0.9272 2.8650

JOB |

Energies

Energy Value Units
SCF Done: -1331.95368288 Eh
Zero-point correction 0.470645 Eh
Thermal correction to Energy 0.497118 Eh
Thermal correction to Enthalpy 0.498063 Eh
Thermal correction to Gibbs Free Energy 0.410140 Eh
Sum of electronic and zero-point Energies -1331.483037 Eh
Sum of electronic and thermal Energies -1331.456565 Eh
Sum of electronic and thermal Enthalpies -1331.455620 Eh
Sum of electronic and thermal Free Energies -1331.543543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6644 0.1001 -0.2139 1.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3730 -142.9265 -141.3104 -4.0550 2.1669 0.7197

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