GENERAL INFO

Title: 000053427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1200.26019768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3022 -0.6101 0.0008 5.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6843 -95.7243 -105.5171 -14.2809 0.0032 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1200.26017284 Eh
Zero-point correction 0.152431 Eh
Thermal correction to Energy 0.165333 Eh
Thermal correction to Enthalpy 0.166277 Eh
Thermal correction to Gibbs Free Energy 0.112131 Eh
Sum of electronic and zero-point Energies -1200.107742 Eh
Sum of electronic and thermal Energies -1200.094840 Eh
Sum of electronic and thermal Enthalpies -1200.093896 Eh
Sum of electronic and thermal Free Energies -1200.148042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3376 0.0268 0.0008 5.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6121 -92.7021 -105.5160 -11.7285 0.0036 0.0008

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