GENERAL INFO

Title: 000006771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1202.55697523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7288 -3.1251 0.0025 3.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0909 -111.5550 -113.3420 -12.6068 -0.0011 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -1202.55701324 Eh
Zero-point correction 0.183922 Eh
Thermal correction to Energy 0.197646 Eh
Thermal correction to Enthalpy 0.198590 Eh
Thermal correction to Gibbs Free Energy 0.143292 Eh
Sum of electronic and zero-point Energies -1202.373091 Eh
Sum of electronic and thermal Energies -1202.359368 Eh
Sum of electronic and thermal Enthalpies -1202.358423 Eh
Sum of electronic and thermal Free Energies -1202.413722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0017 3.0484 0.0025 3.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7255 -108.9084 -113.3420 -13.1147 0.0031 0.0111

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