GENERAL INFO

Title: 000180320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 O 2
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: -1144.69345158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7029 2.0328 -0.1903 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0802 -114.7793 -97.8912 -7.7604 6.4699 0.2801

JOB |

Energies

Energy Value Units
SCF Done: -1144.69349908 Eh
Zero-point correction 0.199468 Eh
Thermal correction to Energy 0.215170 Eh
Thermal correction to Enthalpy 0.216114 Eh
Thermal correction to Gibbs Free Energy 0.156164 Eh
Sum of electronic and zero-point Energies -1144.494031 Eh
Sum of electronic and thermal Energies -1144.478329 Eh
Sum of electronic and thermal Enthalpies -1144.477385 Eh
Sum of electronic and thermal Free Energies -1144.537335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9437 1.9308 0.2112 2.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0265 -115.2189 -98.6198 2.5590 4.8658 -1.7465

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