GENERAL INFO

Title: 000112684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 2 N 1 O 3
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: -1625.22578822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8077 -3.3525 -1.3282 3.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7135 -111.3350 -113.3620 2.6364 -9.4897 0.7071

JOB |

Energies

Energy Value Units
SCF Done: -1625.22576692 Eh
Zero-point correction 0.202836 Eh
Thermal correction to Energy 0.219169 Eh
Thermal correction to Enthalpy 0.220113 Eh
Thermal correction to Gibbs Free Energy 0.157418 Eh
Sum of electronic and zero-point Energies -1625.022931 Eh
Sum of electronic and thermal Energies -1625.006598 Eh
Sum of electronic and thermal Enthalpies -1625.005654 Eh
Sum of electronic and thermal Free Energies -1625.068349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7079 -3.4025 1.2565 3.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7541 -112.0446 -112.6948 -3.0059 -8.5349 -0.1865

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