GENERAL INFO

Title: 000089952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 1 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: -1049.10435233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3827 4.6248 -0.6633 7.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6056 -77.1268 -89.1039 -0.0233 -0.1619 -1.3805

JOB |

Energies

Energy Value Units
SCF Done: -1049.10428008 Eh
Zero-point correction 0.136902 Eh
Thermal correction to Energy 0.148337 Eh
Thermal correction to Enthalpy 0.149281 Eh
Thermal correction to Gibbs Free Energy 0.097277 Eh
Sum of electronic and zero-point Energies -1048.967378 Eh
Sum of electronic and thermal Energies -1048.955943 Eh
Sum of electronic and thermal Enthalpies -1048.954999 Eh
Sum of electronic and thermal Free Energies -1049.007003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8493 4.0723 -0.0172 7.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2712 -76.6291 -89.2547 -3.7150 0.0152 -0.0117

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