GENERAL INFO

Title: 000055356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 1 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: -1247.68537064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1738 -0.6968 1.0396 1.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1685 -111.6118 -115.7163 5.2225 10.4153 -0.5573

JOB |

Energies

Energy Value Units
SCF Done: -1247.68532691 Eh
Zero-point correction 0.317651 Eh
Thermal correction to Energy 0.338292 Eh
Thermal correction to Enthalpy 0.339236 Eh
Thermal correction to Gibbs Free Energy 0.265176 Eh
Sum of electronic and zero-point Energies -1247.367676 Eh
Sum of electronic and thermal Energies -1247.347035 Eh
Sum of electronic and thermal Enthalpies -1247.346090 Eh
Sum of electronic and thermal Free Energies -1247.420151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0110 0.6735 -1.2121 1.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4746 -113.6726 -114.5238 -9.0069 -7.9753 -1.4089

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