GENERAL INFO

Title: 000084190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 2 O 1
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: -992.393108956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4820 3.2065 -0.3375 4.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4589 -81.7730 -85.5746 17.6740 -0.5438 0.4762

JOB |

Energies

Energy Value Units
SCF Done: -992.393100065 Eh
Zero-point correction 0.167383 Eh
Thermal correction to Energy 0.178743 Eh
Thermal correction to Enthalpy 0.179687 Eh
Thermal correction to Gibbs Free Energy 0.128499 Eh
Sum of electronic and zero-point Energies -992.225717 Eh
Sum of electronic and thermal Energies -992.214357 Eh
Sum of electronic and thermal Enthalpies -992.213413 Eh
Sum of electronic and thermal Free Energies -992.264601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1041 -3.5728 0.3482 4.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7322 -78.9444 -85.5767 -18.5141 0.8679 0.4517

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