GENERAL INFO

Title: 000031988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 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: -1189.81636261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2954 -2.5247 4.6239 5.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6211 -107.4317 -121.6553 -8.2223 6.1807 -2.3611

JOB |

Energies

Energy Value Units
SCF Done: -1189.81632908 Eh
Zero-point correction 0.325566 Eh
Thermal correction to Energy 0.345761 Eh
Thermal correction to Enthalpy 0.346705 Eh
Thermal correction to Gibbs Free Energy 0.273741 Eh
Sum of electronic and zero-point Energies -1189.490763 Eh
Sum of electronic and thermal Energies -1189.470568 Eh
Sum of electronic and thermal Enthalpies -1189.469624 Eh
Sum of electronic and thermal Free Energies -1189.542588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4760 3.7354 3.5973 5.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2315 -105.9254 -121.7145 -5.7925 -1.0461 -1.9060

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