GENERAL INFO

Title: 000248611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN
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: -1015.38428980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5345 0.5989 0.0034 5.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1405 -79.6639 -100.4249 3.8338 0.0207 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1015.38428957 Eh
Zero-point correction 0.191404 Eh
Thermal correction to Energy 0.203483 Eh
Thermal correction to Enthalpy 0.204428 Eh
Thermal correction to Gibbs Free Energy 0.153271 Eh
Sum of electronic and zero-point Energies -1015.192886 Eh
Sum of electronic and thermal Energies -1015.180806 Eh
Sum of electronic and thermal Enthalpies -1015.179862 Eh
Sum of electronic and thermal Free Energies -1015.231018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5247 -0.6836 -0.0034 5.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0583 -79.6051 -100.4249 -3.7913 -0.0220 0.0001

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