GENERAL INFO

Title: 000108290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 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: -1669.08479985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1427 -1.1006 2.4300 2.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9685 -125.3147 -129.0562 7.1240 2.8925 -10.6229

JOB |

Energies

Energy Value Units
SCF Done: -1669.08484735 Eh
Zero-point correction 0.304235 Eh
Thermal correction to Energy 0.325213 Eh
Thermal correction to Enthalpy 0.326157 Eh
Thermal correction to Gibbs Free Energy 0.251368 Eh
Sum of electronic and zero-point Energies -1668.780612 Eh
Sum of electronic and thermal Energies -1668.759635 Eh
Sum of electronic and thermal Enthalpies -1668.758690 Eh
Sum of electronic and thermal Free Energies -1668.833479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1341 0.7444 2.5627 2.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7591 -130.3694 -125.4566 5.8887 -1.2131 11.5159

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