GENERAL INFO

Title: 000152331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98809
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: -864.324930486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3258 0.9952 -0.7647 1.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1354 -72.0120 -75.5813 4.5912 1.7077 0.6136

JOB |

Energies

Energy Value Units
SCF Done: -864.324957568 Eh
Zero-point correction 0.189076 Eh
Thermal correction to Energy 0.200341 Eh
Thermal correction to Enthalpy 0.201285 Eh
Thermal correction to Gibbs Free Energy 0.151586 Eh
Sum of electronic and zero-point Energies -864.135881 Eh
Sum of electronic and thermal Energies -864.124617 Eh
Sum of electronic and thermal Enthalpies -864.123673 Eh
Sum of electronic and thermal Free Energies -864.173372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3124 -0.9548 0.8197 1.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1113 -71.4001 -75.7210 -4.9221 -1.2911 0.2205

Report data Creative Commons License
This HTML file Creative Commons License