GENERAL INFO

Title: 000106653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 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: -1208.00544610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5984 1.0701 1.0066 7.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8481 -118.1444 -123.8868 -1.1487 -0.6183 -0.3235

JOB |

Energies

Energy Value Units
SCF Done: -1208.00543533 Eh
Zero-point correction 0.344291 Eh
Thermal correction to Energy 0.364556 Eh
Thermal correction to Enthalpy 0.365501 Eh
Thermal correction to Gibbs Free Energy 0.292920 Eh
Sum of electronic and zero-point Energies -1207.661144 Eh
Sum of electronic and thermal Energies -1207.640879 Eh
Sum of electronic and thermal Enthalpies -1207.639935 Eh
Sum of electronic and thermal Free Energies -1207.712515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7099 0.5257 -0.4165 7.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6805 -117.9204 -123.7236 -1.1924 0.5452 0.4903

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