GENERAL INFO

Title: 000289243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNO
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: -1056.00456223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6918 1.9626 -0.2237 4.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2470 -100.7053 -90.3584 1.4252 3.6858 0.9155

JOB |

Energies

Energy Value Units
SCF Done: -1056.00456962 Eh
Zero-point correction 0.253816 Eh
Thermal correction to Energy 0.268888 Eh
Thermal correction to Enthalpy 0.269832 Eh
Thermal correction to Gibbs Free Energy 0.211092 Eh
Sum of electronic and zero-point Energies -1055.750753 Eh
Sum of electronic and thermal Energies -1055.735682 Eh
Sum of electronic and thermal Enthalpies -1055.734738 Eh
Sum of electronic and thermal Free Energies -1055.793477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8122 -0.7963 1.5367 4.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0731 -94.1766 -97.1365 -4.0618 -0.7876 4.8995

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