GENERAL INFO

Title: 000088198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 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: -887.553634655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6656 0.0466 1.8478 3.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0787 -74.7262 -83.9500 0.2180 9.1308 -0.0866

JOB |

Energies

Energy Value Units
SCF Done: -887.553649883 Eh
Zero-point correction 0.227833 Eh
Thermal correction to Energy 0.240587 Eh
Thermal correction to Enthalpy 0.241531 Eh
Thermal correction to Gibbs Free Energy 0.188138 Eh
Sum of electronic and zero-point Energies -887.325817 Eh
Sum of electronic and thermal Energies -887.313063 Eh
Sum of electronic and thermal Enthalpies -887.312119 Eh
Sum of electronic and thermal Free Energies -887.365512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7665 0.0654 -1.6926 3.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2956 -74.7280 -82.5946 -0.2986 8.1285 0.1754

Report data Creative Commons License
This HTML file Creative Commons License