GENERAL INFO

Title: 000162479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 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: -467.620957771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7528 -2.5068 0.0712 2.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6638 -73.3326 -68.7243 -5.6622 -0.2116 -2.0022

JOB |

Energies

Energy Value Units
SCF Done: -467.620965711 Eh
Zero-point correction 0.277376 Eh
Thermal correction to Energy 0.292004 Eh
Thermal correction to Enthalpy 0.292949 Eh
Thermal correction to Gibbs Free Energy 0.234864 Eh
Sum of electronic and zero-point Energies -467.343590 Eh
Sum of electronic and thermal Energies -467.328961 Eh
Sum of electronic and thermal Enthalpies -467.328017 Eh
Sum of electronic and thermal Free Energies -467.386102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6963 -2.5220 -0.1028 2.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4627 -73.6868 -68.6786 5.7989 -0.0745 1.9274

Report data Creative Commons License
This HTML file Creative Commons License