GENERAL INFO

Title: 000279123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO2
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: -1280.96106334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7841 -1.3521 0.0695 4.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5236 -116.5518 -128.6350 -8.4147 0.6781 -0.6515

JOB |

Energies

Energy Value Units
SCF Done: -1280.96107843 Eh
Zero-point correction 0.236987 Eh
Thermal correction to Energy 0.254129 Eh
Thermal correction to Enthalpy 0.255073 Eh
Thermal correction to Gibbs Free Energy 0.189425 Eh
Sum of electronic and zero-point Energies -1280.724091 Eh
Sum of electronic and thermal Energies -1280.706950 Eh
Sum of electronic and thermal Enthalpies -1280.706006 Eh
Sum of electronic and thermal Free Energies -1280.771653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7486 -1.4747 0.0424 4.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6456 -117.0185 -128.6667 7.7661 0.3639 0.0728

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