GENERAL INFO

Title: 000271789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClIO
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: -1086.47630048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8860 2.7239 -0.0749 3.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8216 -118.9604 -124.3403 -1.6989 1.0930 4.3968

JOB |

Energies

Energy Value Units
SCF Done: -1086.47635442 Eh
Zero-point correction 0.217846 Eh
Thermal correction to Energy 0.233903 Eh
Thermal correction to Enthalpy 0.234847 Eh
Thermal correction to Gibbs Free Energy 0.168899 Eh
Sum of electronic and zero-point Energies -1086.258508 Eh
Sum of electronic and thermal Energies -1086.242451 Eh
Sum of electronic and thermal Enthalpies -1086.241507 Eh
Sum of electronic and thermal Free Energies -1086.307456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6547 -2.8565 0.2840 3.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1101 -118.5095 -124.9501 -3.7045 -0.3144 3.8865

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