GENERAL INFO

Title: 000268210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO2
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: -1127.60265457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5167 4.5854 -0.0679 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5954 -85.9663 -98.1612 -10.3479 1.9913 -0.2860

JOB |

Energies

Energy Value Units
SCF Done: -1127.60257880 Eh
Zero-point correction 0.194883 Eh
Thermal correction to Energy 0.207869 Eh
Thermal correction to Enthalpy 0.208813 Eh
Thermal correction to Gibbs Free Energy 0.154755 Eh
Sum of electronic and zero-point Energies -1127.407696 Eh
Sum of electronic and thermal Energies -1127.394710 Eh
Sum of electronic and thermal Enthalpies -1127.393766 Eh
Sum of electronic and thermal Free Energies -1127.447824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4479 3.9343 -0.0453 5.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7241 -91.8608 -98.1229 -18.8767 1.4982 0.1161

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