GENERAL INFO

Title: 000030047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1225.71211836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8029 2.3300 2.3524 5.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2152 -111.4672 -115.5614 3.1281 0.1829 2.6483

JOB |

Energies

Energy Value Units
SCF Done: -1225.71209878 Eh
Zero-point correction 0.302453 Eh
Thermal correction to Energy 0.322151 Eh
Thermal correction to Enthalpy 0.323095 Eh
Thermal correction to Gibbs Free Energy 0.250315 Eh
Sum of electronic and zero-point Energies -1225.409646 Eh
Sum of electronic and thermal Energies -1225.389948 Eh
Sum of electronic and thermal Enthalpies -1225.389003 Eh
Sum of electronic and thermal Free Energies -1225.461784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8638 -2.4588 -2.1093 5.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8228 -111.0537 -115.8241 -2.5348 0.6243 2.4681

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