GENERAL INFO

Title: 000117635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 2 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: -1181.61462336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7903 -2.9273 -0.0545 4.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5431 -120.6524 -104.7428 7.6847 1.2052 4.5256

JOB |

Energies

Energy Value Units
SCF Done: -1181.61463559 Eh
Zero-point correction 0.186497 Eh
Thermal correction to Energy 0.200492 Eh
Thermal correction to Enthalpy 0.201436 Eh
Thermal correction to Gibbs Free Energy 0.144138 Eh
Sum of electronic and zero-point Energies -1181.428139 Eh
Sum of electronic and thermal Energies -1181.414144 Eh
Sum of electronic and thermal Enthalpies -1181.413200 Eh
Sum of electronic and thermal Free Energies -1181.470497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 3.1453 -0.1595 4.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5003 -122.4435 -105.4386 -5.3159 -1.1557 5.6546

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