GENERAL INFO

Title: 000265656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClNO
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: -1132.14068844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5561 3.1135 -0.6798 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9685 -101.4360 -113.2502 -18.6097 4.1560 -2.8547

JOB |

Energies

Energy Value Units
SCF Done: -1132.14076970 Eh
Zero-point correction 0.263845 Eh
Thermal correction to Energy 0.281686 Eh
Thermal correction to Enthalpy 0.282630 Eh
Thermal correction to Gibbs Free Energy 0.214171 Eh
Sum of electronic and zero-point Energies -1131.876925 Eh
Sum of electronic and thermal Energies -1131.859083 Eh
Sum of electronic and thermal Enthalpies -1131.858139 Eh
Sum of electronic and thermal Free Energies -1131.926599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5461 -3.1907 0.0509 3.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1989 -101.1807 -113.9086 -19.8217 0.2216 0.0081

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