GENERAL INFO

Title: 000255773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H14ClN
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: -1398.31961947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2077 -0.7941 1.1635 2.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0818 -139.1286 -157.4394 7.6212 5.6142 1.3845

JOB |

Energies

Energy Value Units
SCF Done: -1398.31961304 Eh
Zero-point correction 0.294264 Eh
Thermal correction to Energy 0.312870 Eh
Thermal correction to Enthalpy 0.313814 Eh
Thermal correction to Gibbs Free Energy 0.246360 Eh
Sum of electronic and zero-point Energies -1398.025349 Eh
Sum of electronic and thermal Energies -1398.006743 Eh
Sum of electronic and thermal Enthalpies -1398.005799 Eh
Sum of electronic and thermal Free Energies -1398.073253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2465 -0.2567 1.3211 2.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4623 -137.0848 -157.0253 11.1182 4.2352 -1.6670

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