GENERAL INFO

Title: 000096073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64647
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: -1294.80991774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8991 5.9439 -0.7305 7.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8350 -112.2537 -120.2445 6.6103 -6.8219 -0.7578

JOB |

Energies

Energy Value Units
SCF Done: -1294.80993315 Eh
Zero-point correction 0.195978 Eh
Thermal correction to Energy 0.212131 Eh
Thermal correction to Enthalpy 0.213075 Eh
Thermal correction to Gibbs Free Energy 0.149586 Eh
Sum of electronic and zero-point Energies -1294.613955 Eh
Sum of electronic and thermal Energies -1294.597802 Eh
Sum of electronic and thermal Enthalpies -1294.596858 Eh
Sum of electronic and thermal Free Energies -1294.660347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6267 -6.1998 0.1351 7.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9931 -113.8840 -119.9891 6.0697 5.6781 -0.0803

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