GENERAL INFO

Title: 000288889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClN
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: -1129.55160266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5752 0.5868 0.0000 0.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0746 -104.6645 -115.6335 -4.3507 0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1129.55154288 Eh
Zero-point correction 0.209434 Eh
Thermal correction to Energy 0.222444 Eh
Thermal correction to Enthalpy 0.223388 Eh
Thermal correction to Gibbs Free Energy 0.169662 Eh
Sum of electronic and zero-point Energies -1129.342109 Eh
Sum of electronic and thermal Energies -1129.329099 Eh
Sum of electronic and thermal Enthalpies -1129.328155 Eh
Sum of electronic and thermal Free Energies -1129.381881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5360 0.6227 0.0000 0.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5645 -104.3411 -115.6324 -5.3279 0.0003 0.0008

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