GENERAL INFO

Title: 000234214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138188
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: -1170.43894317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1753 3.1978 -0.8727 3.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3784 -107.5810 -113.3542 9.1192 6.2359 11.1977

JOB |

Energies

Energy Value Units
SCF Done: -1170.43884014 Eh
Zero-point correction 0.287110 Eh
Thermal correction to Energy 0.305319 Eh
Thermal correction to Enthalpy 0.306263 Eh
Thermal correction to Gibbs Free Energy 0.236118 Eh
Sum of electronic and zero-point Energies -1170.151731 Eh
Sum of electronic and thermal Energies -1170.133521 Eh
Sum of electronic and thermal Enthalpies -1170.132577 Eh
Sum of electronic and thermal Free Energies -1170.202722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3925 3.2552 -0.5158 3.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1432 -107.9423 -110.8637 7.2168 6.6186 11.6959

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