GENERAL INFO

Title: 000259465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClNO2
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: -1170.38998908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3233 0.1973 -1.3541 1.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8312 -115.0429 -111.6747 7.3188 3.5049 5.0216

JOB |

Energies

Energy Value Units
SCF Done: -1170.38998165 Eh
Zero-point correction 0.288600 Eh
Thermal correction to Energy 0.304531 Eh
Thermal correction to Enthalpy 0.305475 Eh
Thermal correction to Gibbs Free Energy 0.242765 Eh
Sum of electronic and zero-point Energies -1170.101382 Eh
Sum of electronic and thermal Energies -1170.085451 Eh
Sum of electronic and thermal Enthalpies -1170.084507 Eh
Sum of electronic and thermal Free Energies -1170.147217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0343 0.6858 1.4438 1.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9625 -115.5005 -109.7675 -10.2875 0.8697 -2.8996

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