GENERAL INFO

Title: 000069864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49591
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: -864.330833618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8277 0.8052 0.1751 4.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4791 -66.0178 -76.9532 -1.0262 -0.5868 3.0460

JOB |

Energies

Energy Value Units
SCF Done: -864.330827215 Eh
Zero-point correction 0.188307 Eh
Thermal correction to Energy 0.199797 Eh
Thermal correction to Enthalpy 0.200741 Eh
Thermal correction to Gibbs Free Energy 0.150630 Eh
Sum of electronic and zero-point Energies -864.142520 Eh
Sum of electronic and thermal Energies -864.131030 Eh
Sum of electronic and thermal Enthalpies -864.130086 Eh
Sum of electronic and thermal Free Energies -864.180198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8455 0.6980 0.1432 4.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6534 -65.9730 -76.8709 -0.2617 -0.4798 3.2011

Report data Creative Commons License
This HTML file Creative Commons License