GENERAL INFO

Title: 000081242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 1 N 1 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: -1124.27539433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3212 -0.2040 1.4192 5.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2191 -99.7055 -94.8280 0.3053 -8.9210 -0.0519

JOB |

Energies

Energy Value Units
SCF Done: -1124.27539224 Eh
Zero-point correction 0.140473 Eh
Thermal correction to Energy 0.153188 Eh
Thermal correction to Enthalpy 0.154133 Eh
Thermal correction to Gibbs Free Energy 0.099085 Eh
Sum of electronic and zero-point Energies -1124.134919 Eh
Sum of electronic and thermal Energies -1124.122204 Eh
Sum of electronic and thermal Enthalpies -1124.121260 Eh
Sum of electronic and thermal Free Energies -1124.176308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3126 0.0202 -1.4654 5.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9414 -99.6974 -94.9708 -0.1826 8.1570 -0.0067

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