GENERAL INFO

Title: 000225563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO
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: -1168.95313302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3020 0.6308 0.6660 1.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3865 -104.9853 -112.5205 -3.6951 4.6347 6.3023

JOB |

Energies

Energy Value Units
SCF Done: -1168.95311975 Eh
Zero-point correction 0.250015 Eh
Thermal correction to Energy 0.266134 Eh
Thermal correction to Enthalpy 0.267078 Eh
Thermal correction to Gibbs Free Energy 0.204057 Eh
Sum of electronic and zero-point Energies -1168.703105 Eh
Sum of electronic and thermal Energies -1168.686986 Eh
Sum of electronic and thermal Enthalpies -1168.686042 Eh
Sum of electronic and thermal Free Energies -1168.749063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1147 0.9992 0.5424 1.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0976 -100.8546 -116.7075 -2.5034 3.1945 1.9891

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