GENERAL INFO

Title: 000249293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28O
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: -586.590527100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5461 1.4329 -0.3596 2.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8374 -95.3418 -91.6067 -3.0482 1.9453 1.9362

JOB |

Energies

Energy Value Units
SCF Done: -586.590462099 Eh
Zero-point correction 0.383508 Eh
Thermal correction to Energy 0.402862 Eh
Thermal correction to Enthalpy 0.403807 Eh
Thermal correction to Gibbs Free Energy 0.334870 Eh
Sum of electronic and zero-point Energies -586.206954 Eh
Sum of electronic and thermal Energies -586.187600 Eh
Sum of electronic and thermal Enthalpies -586.186655 Eh
Sum of electronic and thermal Free Energies -586.255592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4526 1.5286 0.3550 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5345 -95.7554 -91.5783 2.8525 1.8003 -2.0236

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