GENERAL INFO

Title: 000283118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO
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: -1129.79298012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5603 1.6471 -0.0819 3.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6854 -103.2375 -108.8411 12.5272 -0.2287 -0.0447

JOB |

Energies

Energy Value Units
SCF Done: -1129.79301541 Eh
Zero-point correction 0.223157 Eh
Thermal correction to Energy 0.237075 Eh
Thermal correction to Enthalpy 0.238019 Eh
Thermal correction to Gibbs Free Energy 0.181625 Eh
Sum of electronic and zero-point Energies -1129.569859 Eh
Sum of electronic and thermal Energies -1129.555940 Eh
Sum of electronic and thermal Enthalpies -1129.554996 Eh
Sum of electronic and thermal Free Energies -1129.611391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3514 2.0402 0.0162 3.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7281 -106.7394 -108.8412 -11.6305 -0.0410 0.0037

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