GENERAL INFO

Title: 000162053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -583.215407579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9544 0.6236 1.8049 2.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4834 -85.0193 -81.0960 -6.0189 -2.4041 -1.7332

JOB |

Energies

Energy Value Units
SCF Done: -583.215404058 Eh
Zero-point correction 0.331494 Eh
Thermal correction to Energy 0.349156 Eh
Thermal correction to Enthalpy 0.350100 Eh
Thermal correction to Gibbs Free Energy 0.286169 Eh
Sum of electronic and zero-point Energies -582.883911 Eh
Sum of electronic and thermal Energies -582.866248 Eh
Sum of electronic and thermal Enthalpies -582.865304 Eh
Sum of electronic and thermal Free Energies -582.929235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9544 0.6480 1.7963 2.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4533 -85.1457 -81.0557 -6.0046 -2.3942 -1.7192

Report data Creative Commons License
This HTML file Creative Commons License