GENERAL INFO

Title: 000156903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 1 O 3
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: -1324.06161525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5465 -5.3185 3.9135 6.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6157 -133.9144 -124.6817 0.9940 0.7185 19.5956

JOB |

Energies

Energy Value Units
SCF Done: -1324.06154651 Eh
Zero-point correction 0.343450 Eh
Thermal correction to Energy 0.366519 Eh
Thermal correction to Enthalpy 0.367463 Eh
Thermal correction to Gibbs Free Energy 0.288190 Eh
Sum of electronic and zero-point Energies -1323.718097 Eh
Sum of electronic and thermal Energies -1323.695028 Eh
Sum of electronic and thermal Enthalpies -1323.694084 Eh
Sum of electronic and thermal Free Energies -1323.773357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6773 4.6939 -0.0182 6.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6757 -129.9105 -109.8643 13.1739 -2.8214 -1.0131

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