GENERAL INFO

Title: 000214759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127782
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: -1476.18896868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7720 2.2860 1.7209 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1581 -104.8598 -104.0148 -11.1633 0.0472 5.2177

JOB |

Energies

Energy Value Units
SCF Done: -1476.18892725 Eh
Zero-point correction 0.217984 Eh
Thermal correction to Energy 0.233510 Eh
Thermal correction to Enthalpy 0.234454 Eh
Thermal correction to Gibbs Free Energy 0.170800 Eh
Sum of electronic and zero-point Energies -1475.970943 Eh
Sum of electronic and thermal Energies -1475.955418 Eh
Sum of electronic and thermal Enthalpies -1475.954473 Eh
Sum of electronic and thermal Free Energies -1476.018127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9069 -2.0319 1.9577 2.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1814 -103.4303 -102.3110 -11.8061 1.2874 -4.7577

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