GENERAL INFO

Title: 000208045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1281.04006157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8549 -0.9145 0.0220 3.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8562 -116.8614 -128.6289 -4.2988 -0.2275 8.9433

JOB |

Energies

Energy Value Units
SCF Done: -1281.04001063 Eh
Zero-point correction 0.238556 Eh
Thermal correction to Energy 0.255187 Eh
Thermal correction to Enthalpy 0.256132 Eh
Thermal correction to Gibbs Free Energy 0.190741 Eh
Sum of electronic and zero-point Energies -1280.801454 Eh
Sum of electronic and thermal Energies -1280.784823 Eh
Sum of electronic and thermal Enthalpies -1280.783879 Eh
Sum of electronic and thermal Free Energies -1280.849270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8983 0.6678 -0.2259 3.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3075 -120.4340 -124.4869 -3.7790 0.3424 -10.5676

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