GENERAL INFO

Title: 000115209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 2 N 1 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: -1550.10151058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6377 -3.5719 -0.4417 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9486 -109.8345 -107.4236 7.9747 2.8030 -0.6526

JOB |

Energies

Energy Value Units
SCF Done: -1550.10144472 Eh
Zero-point correction 0.196643 Eh
Thermal correction to Energy 0.212929 Eh
Thermal correction to Enthalpy 0.213873 Eh
Thermal correction to Gibbs Free Energy 0.151338 Eh
Sum of electronic and zero-point Energies -1549.904801 Eh
Sum of electronic and thermal Energies -1549.888516 Eh
Sum of electronic and thermal Enthalpies -1549.887572 Eh
Sum of electronic and thermal Free Energies -1549.950107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6406 3.4564 1.0011 3.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3841 -109.5436 -107.8824 -8.7290 -4.5749 -1.2302

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