GENERAL INFO

Title: 000215799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127200
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: -1208.25497079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3457 -0.1532 1.2116 2.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9898 -117.2615 -112.1381 12.3650 -5.2721 -1.0701

JOB |

Energies

Energy Value Units
SCF Done: -1208.25489597 Eh
Zero-point correction 0.280119 Eh
Thermal correction to Energy 0.296669 Eh
Thermal correction to Enthalpy 0.297613 Eh
Thermal correction to Gibbs Free Energy 0.234458 Eh
Sum of electronic and zero-point Energies -1207.974777 Eh
Sum of electronic and thermal Energies -1207.958227 Eh
Sum of electronic and thermal Enthalpies -1207.957283 Eh
Sum of electronic and thermal Free Energies -1208.020438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2942 0.6004 1.1703 2.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2962 -115.5209 -113.2625 12.7779 -0.4453 3.0083

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