GENERAL INFO

Title: 000243233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClN
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: -823.817987380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2750 0.9168 0.6415 4.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7218 -66.8542 -61.5746 -1.4537 -0.2190 1.8364

JOB |

Energies

Energy Value Units
SCF Done: -823.817969962 Eh
Zero-point correction 0.138530 Eh
Thermal correction to Energy 0.146911 Eh
Thermal correction to Enthalpy 0.147855 Eh
Thermal correction to Gibbs Free Energy 0.105115 Eh
Sum of electronic and zero-point Energies -823.679440 Eh
Sum of electronic and thermal Energies -823.671059 Eh
Sum of electronic and thermal Enthalpies -823.670115 Eh
Sum of electronic and thermal Free Energies -823.712854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3623 0.2547 0.6553 4.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3852 -68.5038 -61.4594 -4.6586 0.7505 -1.5985

Report data Creative Commons License
This HTML file Creative Commons License