GENERAL INFO

Title: 000240932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO
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: -1208.23583223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5900 -1.9346 -1.7892 3.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5807 -121.9409 -111.8543 -10.6124 4.2195 2.3317

JOB |

Energies

Energy Value Units
SCF Done: -1208.23581083 Eh
Zero-point correction 0.278661 Eh
Thermal correction to Energy 0.295682 Eh
Thermal correction to Enthalpy 0.296626 Eh
Thermal correction to Gibbs Free Energy 0.231739 Eh
Sum of electronic and zero-point Energies -1207.957150 Eh
Sum of electronic and thermal Energies -1207.940129 Eh
Sum of electronic and thermal Enthalpies -1207.939185 Eh
Sum of electronic and thermal Free Energies -1208.004071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8915 1.8459 -1.3725 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3801 -118.4136 -113.3542 -8.8847 -6.6950 -3.5369

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