GENERAL INFO

Title: 000096217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 1 O 2
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: -885.596792420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9175 3.6760 -1.7340 4.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9979 -74.2334 -67.7296 -7.4147 1.4338 -0.7069

JOB |

Energies

Energy Value Units
SCF Done: -885.596771652 Eh
Zero-point correction 0.212573 Eh
Thermal correction to Energy 0.225855 Eh
Thermal correction to Enthalpy 0.226800 Eh
Thermal correction to Gibbs Free Energy 0.170602 Eh
Sum of electronic and zero-point Energies -885.384198 Eh
Sum of electronic and thermal Energies -885.370916 Eh
Sum of electronic and thermal Enthalpies -885.369972 Eh
Sum of electronic and thermal Free Energies -885.426170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9605 1.3712 1.6225 4.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1335 -64.6248 -67.5988 1.6905 -0.6392 1.6414

Report data Creative Commons License
This HTML file Creative Commons License