GENERAL INFO

Title: 000121687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92340
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: -467.626268890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0552 0.2775 -1.6581 1.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2832 -65.4153 -75.4186 1.1721 -6.3035 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -467.626242512 Eh
Zero-point correction 0.276135 Eh
Thermal correction to Energy 0.291196 Eh
Thermal correction to Enthalpy 0.292140 Eh
Thermal correction to Gibbs Free Energy 0.233401 Eh
Sum of electronic and zero-point Energies -467.350107 Eh
Sum of electronic and thermal Energies -467.335046 Eh
Sum of electronic and thermal Enthalpies -467.334102 Eh
Sum of electronic and thermal Free Energies -467.392841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0723 -0.1601 -1.6727 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1571 -65.4851 -75.4389 0.8010 6.2449 0.6305

Report data Creative Commons License
This HTML file Creative Commons License