GENERAL INFO

Title: 000078807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.805138638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8826 0.0056 1.6084 1.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5853 -74.0011 -81.4978 -0.0301 -4.5299 -0.0444

JOB |

Energies

Energy Value Units
SCF Done: -542.805135936 Eh
Zero-point correction 0.282797 Eh
Thermal correction to Energy 0.298631 Eh
Thermal correction to Enthalpy 0.299575 Eh
Thermal correction to Gibbs Free Energy 0.237295 Eh
Sum of electronic and zero-point Energies -542.522339 Eh
Sum of electronic and thermal Energies -542.506505 Eh
Sum of electronic and thermal Enthalpies -542.505561 Eh
Sum of electronic and thermal Free Energies -542.567841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8759 0.0154 -1.6120 1.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6347 -74.0010 -81.6119 -0.0541 4.5721 0.0454

Report data Creative Commons License
This HTML file Creative Commons License