GENERAL INFO

Title: 000230245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6ClIO2
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: -777.493440790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6774 -0.6064 2.6147 3.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7836 -65.7901 -70.1166 7.6984 0.8433 -3.0723

JOB |

Energies

Energy Value Units
SCF Done: -777.493408318 Eh
Zero-point correction 0.096843 Eh
Thermal correction to Energy 0.105541 Eh
Thermal correction to Enthalpy 0.106485 Eh
Thermal correction to Gibbs Free Energy 0.058688 Eh
Sum of electronic and zero-point Energies -777.396566 Eh
Sum of electronic and thermal Energies -777.387868 Eh
Sum of electronic and thermal Enthalpies -777.386923 Eh
Sum of electronic and thermal Free Energies -777.434720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3364 1.7700 -2.4047 3.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0783 -60.7351 -71.3089 -4.3811 -5.7201 -2.3451

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