GENERAL INFO

Title: 000151309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 2 O 4
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: -1331.90684504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7229 -1.3469 -0.0266 2.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1828 -116.9269 -116.3491 -18.4768 6.7103 3.5827

JOB |

Energies

Energy Value Units
SCF Done: -1331.90683920 Eh
Zero-point correction 0.192912 Eh
Thermal correction to Energy 0.209959 Eh
Thermal correction to Enthalpy 0.210903 Eh
Thermal correction to Gibbs Free Energy 0.145139 Eh
Sum of electronic and zero-point Energies -1331.713927 Eh
Sum of electronic and thermal Energies -1331.696880 Eh
Sum of electronic and thermal Enthalpies -1331.695936 Eh
Sum of electronic and thermal Free Energies -1331.761700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0986 2.1827 0.0920 2.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5462 -109.1696 -114.4322 13.6229 0.0775 0.3539

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