GENERAL INFO

Title: 000264024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167248
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: -1208.23749425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7918 1.2291 1.0394 4.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2773 -110.4638 -114.9080 -1.1162 -1.0047 3.5863

JOB |

Energies

Energy Value Units
SCF Done: -1208.23752497 Eh
Zero-point correction 0.277672 Eh
Thermal correction to Energy 0.294953 Eh
Thermal correction to Enthalpy 0.295897 Eh
Thermal correction to Gibbs Free Energy 0.231741 Eh
Sum of electronic and zero-point Energies -1207.959853 Eh
Sum of electronic and thermal Energies -1207.942572 Eh
Sum of electronic and thermal Enthalpies -1207.941628 Eh
Sum of electronic and thermal Free Energies -1208.005784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7908 1.4280 0.7489 4.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4121 -109.3863 -116.1845 -1.5697 -0.9902 2.3501

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