GENERAL INFO

Title: 000057708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35802
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: -1209.64230283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9518 -0.5457 1.0685 1.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2036 -109.2053 -117.4330 4.9829 -5.2041 1.7674

JOB |

Energies

Energy Value Units
SCF Done: -1209.64231099 Eh
Zero-point correction 0.315962 Eh
Thermal correction to Energy 0.334525 Eh
Thermal correction to Enthalpy 0.335469 Eh
Thermal correction to Gibbs Free Energy 0.265739 Eh
Sum of electronic and zero-point Energies -1209.326349 Eh
Sum of electronic and thermal Energies -1209.307786 Eh
Sum of electronic and thermal Enthalpies -1209.306842 Eh
Sum of electronic and thermal Free Energies -1209.376572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9910 0.5456 1.0320 1.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3307 -109.0214 -116.9967 4.0679 3.6186 -1.5728

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