GENERAL INFO

Title: 000053902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1150.56736061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2093 -1.3474 -0.8527 1.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0753 -110.2209 -111.8929 -9.8620 -3.1406 -1.6943

JOB |

Energies

Energy Value Units
SCF Done: -1150.56736609 Eh
Zero-point correction 0.296912 Eh
Thermal correction to Energy 0.315157 Eh
Thermal correction to Enthalpy 0.316101 Eh
Thermal correction to Gibbs Free Energy 0.248227 Eh
Sum of electronic and zero-point Energies -1150.270454 Eh
Sum of electronic and thermal Energies -1150.252209 Eh
Sum of electronic and thermal Enthalpies -1150.251265 Eh
Sum of electronic and thermal Free Energies -1150.319139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2363 1.5037 0.5184 1.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4126 -111.2923 -111.1248 10.6093 0.9073 -2.0469

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