GENERAL INFO

Title: 000045887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1209.61714366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6083 -2.3783 -0.1809 4.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6773 -115.6090 -111.0830 4.5298 -4.7268 -0.4693

JOB |

Energies

Energy Value Units
SCF Done: -1209.61707456 Eh
Zero-point correction 0.314019 Eh
Thermal correction to Energy 0.333126 Eh
Thermal correction to Enthalpy 0.334070 Eh
Thermal correction to Gibbs Free Energy 0.267529 Eh
Sum of electronic and zero-point Energies -1209.303056 Eh
Sum of electronic and thermal Energies -1209.283948 Eh
Sum of electronic and thermal Enthalpies -1209.283004 Eh
Sum of electronic and thermal Free Energies -1209.349546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2222 -0.9387 0.0648 4.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0601 -109.8738 -111.7679 0.9758 3.5214 3.6618

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