GENERAL INFO

Title: 000137964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -731.706916027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6660 0.1836 0.5908 2.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1536 -52.2980 -53.0629 -0.4527 -0.5129 0.0933

JOB |

Energies

Energy Value Units
SCF Done: -731.706895150 Eh
Zero-point correction 0.141415 Eh
Thermal correction to Energy 0.147608 Eh
Thermal correction to Enthalpy 0.148552 Eh
Thermal correction to Gibbs Free Energy 0.110809 Eh
Sum of electronic and zero-point Energies -731.565480 Eh
Sum of electronic and thermal Energies -731.559287 Eh
Sum of electronic and thermal Enthalpies -731.558343 Eh
Sum of electronic and thermal Free Energies -731.596086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6813 -0.1890 -0.5149 2.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3127 -52.3043 -53.0367 0.4437 0.0905 0.0904

Report data Creative Commons License
This HTML file Creative Commons License