GENERAL INFO

Title: 000034477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 Cl 1 N 1 O 1
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: -1370.00142094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1522 2.2452 3.1298 3.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4064 -155.3526 -137.6144 -0.3908 -5.6837 -6.0175

JOB |

Energies

Energy Value Units
SCF Done: -1370.00139559 Eh
Zero-point correction 0.479224 Eh
Thermal correction to Energy 0.504673 Eh
Thermal correction to Enthalpy 0.505617 Eh
Thermal correction to Gibbs Free Energy 0.420813 Eh
Sum of electronic and zero-point Energies -1369.522172 Eh
Sum of electronic and thermal Energies -1369.496722 Eh
Sum of electronic and thermal Enthalpies -1369.495778 Eh
Sum of electronic and thermal Free Energies -1369.580583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2230 -3.4545 1.6971 3.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9354 -155.4665 -134.6669 -2.0362 1.6938 -5.1525

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