GENERAL INFO

Title: 000269968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClN
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: -1014.18358571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 4.3843 -0.0005 4.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3774 -92.9727 -98.3367 1.8955 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1014.18361422 Eh
Zero-point correction 0.169613 Eh
Thermal correction to Energy 0.180436 Eh
Thermal correction to Enthalpy 0.181380 Eh
Thermal correction to Gibbs Free Energy 0.132565 Eh
Sum of electronic and zero-point Energies -1014.014001 Eh
Sum of electronic and thermal Energies -1014.003179 Eh
Sum of electronic and thermal Enthalpies -1014.002234 Eh
Sum of electronic and thermal Free Energies -1014.051049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1008 4.2436 0.0005 4.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8615 -89.0810 -98.3380 -4.6865 -0.0002 0.0002

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