GENERAL INFO

Title: 000106809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.776656650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5479 -0.1712 0.6695 4.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4279 -84.9700 -83.4985 0.0478 -6.0671 0.8276

JOB |

Energies

Energy Value Units
SCF Done: -581.776627372 Eh
Zero-point correction 0.294364 Eh
Thermal correction to Energy 0.310324 Eh
Thermal correction to Enthalpy 0.311268 Eh
Thermal correction to Gibbs Free Energy 0.251244 Eh
Sum of electronic and zero-point Energies -581.482264 Eh
Sum of electronic and thermal Energies -581.466304 Eh
Sum of electronic and thermal Enthalpies -581.465360 Eh
Sum of electronic and thermal Free Energies -581.525383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5440 0.2060 0.6850 4.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4934 -85.0301 -83.6715 -1.9501 -6.3291 0.4675

Report data Creative Commons License
This HTML file Creative Commons License