GENERAL INFO

Title: 000101327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 N 2 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: -1294.82401152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6726 4.5835 0.7332 5.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7975 -110.3621 -119.2556 21.2912 2.2743 0.4642

JOB |

Energies

Energy Value Units
SCF Done: -1294.82398852 Eh
Zero-point correction 0.196252 Eh
Thermal correction to Energy 0.212347 Eh
Thermal correction to Enthalpy 0.213291 Eh
Thermal correction to Gibbs Free Energy 0.149847 Eh
Sum of electronic and zero-point Energies -1294.627736 Eh
Sum of electronic and thermal Energies -1294.611642 Eh
Sum of electronic and thermal Enthalpies -1294.610698 Eh
Sum of electronic and thermal Free Energies -1294.674141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8738 4.4207 -0.9429 5.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6448 -109.2946 -119.2068 -21.2742 3.5918 -0.7952

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