GENERAL INFO

Title: 000090746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1509.70666581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5350 -0.3866 -0.3625 4.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3503 -106.0250 -108.7745 -0.9612 -0.7753 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1509.70668331 Eh
Zero-point correction 0.150662 Eh
Thermal correction to Energy 0.163755 Eh
Thermal correction to Enthalpy 0.164699 Eh
Thermal correction to Gibbs Free Energy 0.109328 Eh
Sum of electronic and zero-point Energies -1509.556022 Eh
Sum of electronic and thermal Energies -1509.542928 Eh
Sum of electronic and thermal Enthalpies -1509.541984 Eh
Sum of electronic and thermal Free Energies -1509.597355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5232 -0.6096 -0.1238 4.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5084 -108.0442 -106.7253 1.9536 0.4036 1.2029

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