GENERAL INFO

Title: 000226657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8ClN
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: -1090.29155818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5443 1.6286 0.0003 4.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6747 -88.6556 -109.4265 -7.4178 0.0000 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1090.29147218 Eh
Zero-point correction 0.181424 Eh
Thermal correction to Energy 0.193147 Eh
Thermal correction to Enthalpy 0.194091 Eh
Thermal correction to Gibbs Free Energy 0.143295 Eh
Sum of electronic and zero-point Energies -1090.110048 Eh
Sum of electronic and thermal Energies -1090.098325 Eh
Sum of electronic and thermal Enthalpies -1090.097381 Eh
Sum of electronic and thermal Free Energies -1090.148177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7974 0.5354 0.0003 4.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9197 -86.1232 -109.4245 -1.6810 0.0000 0.0014

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