GENERAL INFO

Title: 000260709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN
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: -825.049487532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6241 0.8976 0.3249 4.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7018 -68.8561 -63.3585 2.3458 -1.6154 0.8024

JOB |

Energies

Energy Value Units
SCF Done: -825.049408301 Eh
Zero-point correction 0.162454 Eh
Thermal correction to Energy 0.171208 Eh
Thermal correction to Enthalpy 0.172152 Eh
Thermal correction to Gibbs Free Energy 0.128501 Eh
Sum of electronic and zero-point Energies -824.886954 Eh
Sum of electronic and thermal Energies -824.878200 Eh
Sum of electronic and thermal Enthalpies -824.877256 Eh
Sum of electronic and thermal Free Energies -824.920907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6973 0.2677 0.3939 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3823 -70.7121 -63.3163 5.3340 1.4247 -0.9869

Report data Creative Commons License
This HTML file Creative Commons License