GENERAL INFO

Title: 000003127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 1
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: -864.324160541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7114 -0.9641 -0.5400 2.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9045 -66.8891 -74.7009 3.7845 4.8201 2.9048

JOB |

Energies

Energy Value Units
SCF Done: -864.324146121 Eh
Zero-point correction 0.188700 Eh
Thermal correction to Energy 0.200103 Eh
Thermal correction to Enthalpy 0.201047 Eh
Thermal correction to Gibbs Free Energy 0.150427 Eh
Sum of electronic and zero-point Energies -864.135446 Eh
Sum of electronic and thermal Energies -864.124043 Eh
Sum of electronic and thermal Enthalpies -864.123099 Eh
Sum of electronic and thermal Free Energies -864.173719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7186 -0.9709 0.4875 2.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3459 -66.4521 -75.1401 -4.8308 4.2285 -1.8834

Report data Creative Commons License
This HTML file Creative Commons License