GENERAL INFO

Title: 000284588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O
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: -581.813959780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8057 -3.5669 0.6128 5.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2480 -93.1965 -85.7551 11.6605 -1.8929 2.3078

JOB |

Energies

Energy Value Units
SCF Done: -581.813893978 Eh
Zero-point correction 0.298480 Eh
Thermal correction to Energy 0.312512 Eh
Thermal correction to Enthalpy 0.313456 Eh
Thermal correction to Gibbs Free Energy 0.259199 Eh
Sum of electronic and zero-point Energies -581.515414 Eh
Sum of electronic and thermal Energies -581.501382 Eh
Sum of electronic and thermal Enthalpies -581.500438 Eh
Sum of electronic and thermal Free Energies -581.554695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6714 -3.6986 0.6510 5.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6419 -94.4997 -85.8107 11.9453 -1.9621 2.5245

Report data Creative Commons License
This HTML file Creative Commons License