GENERAL INFO

Title: 000209320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1188.61600457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3519 2.3279 -1.5470 4.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0951 -121.9633 -111.5288 0.2156 -1.9137 4.8779

JOB |

Energies

Energy Value Units
SCF Done: -1188.61596663 Eh
Zero-point correction 0.306628 Eh
Thermal correction to Energy 0.324353 Eh
Thermal correction to Enthalpy 0.325297 Eh
Thermal correction to Gibbs Free Energy 0.259117 Eh
Sum of electronic and zero-point Energies -1188.309339 Eh
Sum of electronic and thermal Energies -1188.291613 Eh
Sum of electronic and thermal Enthalpies -1188.290669 Eh
Sum of electronic and thermal Free Energies -1188.356850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2478 -2.8789 0.4586 4.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7807 -124.6062 -109.4898 -0.5414 1.1942 -0.4743

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