GENERAL INFO

Title: 000171440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 N 2 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: -1301.78699683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4343 2.5852 -0.1956 2.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9818 -136.0287 -123.6150 -3.0128 3.9823 -8.0001

JOB |

Energies

Energy Value Units
SCF Done: -1301.78699544 Eh
Zero-point correction 0.312353 Eh
Thermal correction to Energy 0.332569 Eh
Thermal correction to Enthalpy 0.333513 Eh
Thermal correction to Gibbs Free Energy 0.262269 Eh
Sum of electronic and zero-point Energies -1301.474643 Eh
Sum of electronic and thermal Energies -1301.454427 Eh
Sum of electronic and thermal Enthalpies -1301.453482 Eh
Sum of electronic and thermal Free Energies -1301.524726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6435 -2.3215 0.8335 2.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0545 -139.7701 -120.5805 2.2912 -4.4536 -3.6795

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