GENERAL INFO

Title: 000207076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 Cl 1 N 1 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: -1366.63487463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3617 2.9821 -1.8486 4.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7290 -146.4011 -133.0076 -2.3021 -15.9859 4.6060

JOB |

Energies

Energy Value Units
SCF Done: -1366.63476818 Eh
Zero-point correction 0.427019 Eh
Thermal correction to Energy 0.451028 Eh
Thermal correction to Enthalpy 0.451972 Eh
Thermal correction to Gibbs Free Energy 0.370706 Eh
Sum of electronic and zero-point Energies -1366.207749 Eh
Sum of electronic and thermal Energies -1366.183740 Eh
Sum of electronic and thermal Enthalpies -1366.182796 Eh
Sum of electronic and thermal Free Energies -1366.264062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2428 -2.9993 2.0265 4.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2394 -146.2063 -128.8621 0.3962 14.0132 3.8781

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