GENERAL INFO

Title: 000232369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClNO2
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: -1209.71095991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8518 -0.0331 0.7107 2.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9982 -116.8023 -115.5519 -4.4531 6.5725 -1.5031

JOB |

Energies

Energy Value Units
SCF Done: -1209.71085595 Eh
Zero-point correction 0.314127 Eh
Thermal correction to Energy 0.334074 Eh
Thermal correction to Enthalpy 0.335018 Eh
Thermal correction to Gibbs Free Energy 0.261891 Eh
Sum of electronic and zero-point Energies -1209.396729 Eh
Sum of electronic and thermal Energies -1209.376782 Eh
Sum of electronic and thermal Enthalpies -1209.375838 Eh
Sum of electronic and thermal Free Energies -1209.448965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8141 0.5203 -0.6704 2.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4366 -115.1936 -116.0717 4.6912 -5.7215 -2.3287

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