GENERAL INFO

Title: 000214758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2NO
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: -1476.18770641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8030 -2.5877 -1.3074 3.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0171 -105.2940 -106.6736 -4.8225 2.7567 -1.7929

JOB |

Energies

Energy Value Units
SCF Done: -1476.18765171 Eh
Zero-point correction 0.218075 Eh
Thermal correction to Energy 0.232725 Eh
Thermal correction to Enthalpy 0.233669 Eh
Thermal correction to Gibbs Free Energy 0.173815 Eh
Sum of electronic and zero-point Energies -1475.969577 Eh
Sum of electronic and thermal Energies -1475.954927 Eh
Sum of electronic and thermal Enthalpies -1475.953983 Eh
Sum of electronic and thermal Free Energies -1476.013837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4259 -3.0421 0.6093 3.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9436 -104.3202 -104.9782 7.3588 3.8505 2.1417

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