GENERAL INFO

Title: 000289888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClO
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: -927.032200782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6613 0.1848 -1.6061 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9196 -88.8507 -81.3379 -1.3900 3.4086 -2.6523

JOB |

Energies

Energy Value Units
SCF Done: -927.032083349 Eh
Zero-point correction 0.271587 Eh
Thermal correction to Energy 0.285568 Eh
Thermal correction to Enthalpy 0.286513 Eh
Thermal correction to Gibbs Free Energy 0.231355 Eh
Sum of electronic and zero-point Energies -926.760496 Eh
Sum of electronic and thermal Energies -926.746515 Eh
Sum of electronic and thermal Enthalpies -926.745571 Eh
Sum of electronic and thermal Free Energies -926.800728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7427 -0.0278 1.4752 3.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9463 -89.7680 -79.8948 0.5791 -2.6788 0.2287

Report data Creative Commons License
This HTML file Creative Commons License