GENERAL INFO

Title: 000280584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176511
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: -1281.04509588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8749 0.5369 0.0920 8.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4515 -115.4834 -124.9182 3.2027 1.1203 1.6424

JOB |

Energies

Energy Value Units
SCF Done: -1281.04508564 Eh
Zero-point correction 0.238469 Eh
Thermal correction to Energy 0.255385 Eh
Thermal correction to Enthalpy 0.256329 Eh
Thermal correction to Gibbs Free Energy 0.192151 Eh
Sum of electronic and zero-point Energies -1280.806617 Eh
Sum of electronic and thermal Energies -1280.789700 Eh
Sum of electronic and thermal Enthalpies -1280.788756 Eh
Sum of electronic and thermal Free Energies -1280.852934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8436 0.9217 0.0004 8.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6455 -115.3114 -125.1961 2.9206 0.0424 0.0622

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