GENERAL INFO

Title: 000285533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO
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: -1094.09597316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7421 0.3864 -4.6911 5.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0205 -103.6780 -109.6207 10.0949 -3.1460 2.8967

JOB |

Energies

Energy Value Units
SCF Done: -1094.09593780 Eh
Zero-point correction 0.263583 Eh
Thermal correction to Energy 0.278573 Eh
Thermal correction to Enthalpy 0.279518 Eh
Thermal correction to Gibbs Free Energy 0.218692 Eh
Sum of electronic and zero-point Energies -1093.832355 Eh
Sum of electronic and thermal Energies -1093.817364 Eh
Sum of electronic and thermal Enthalpies -1093.816420 Eh
Sum of electronic and thermal Free Energies -1093.877245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3240 -3.9582 1.7204 5.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1265 -104.0426 -102.5949 -3.4427 -9.1623 2.1979

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