GENERAL INFO

Title: 000118043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90393
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: -1188.60364535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6721 1.2012 0.8850 2.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4000 -106.6310 -119.3914 -2.3639 10.4350 3.6778

JOB |

Energies

Energy Value Units
SCF Done: -1188.60361190 Eh
Zero-point correction 0.305511 Eh
Thermal correction to Energy 0.323824 Eh
Thermal correction to Enthalpy 0.324768 Eh
Thermal correction to Gibbs Free Energy 0.257110 Eh
Sum of electronic and zero-point Energies -1188.298101 Eh
Sum of electronic and thermal Energies -1188.279788 Eh
Sum of electronic and thermal Enthalpies -1188.278843 Eh
Sum of electronic and thermal Free Energies -1188.346502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7796 1.3596 0.0479 2.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9364 -105.6163 -112.3297 0.4577 11.3852 -0.6450

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