GENERAL INFO

Title: 000008139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -660.550960237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2724 -1.5135 -0.0478 1.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7436 -101.7118 -93.0419 7.7987 0.2818 -0.2405

JOB |

Energies

Energy Value Units
SCF Done: -660.550954161 Eh
Zero-point correction 0.366475 Eh
Thermal correction to Energy 0.386537 Eh
Thermal correction to Enthalpy 0.387481 Eh
Thermal correction to Gibbs Free Energy 0.314262 Eh
Sum of electronic and zero-point Energies -660.184479 Eh
Sum of electronic and thermal Energies -660.164417 Eh
Sum of electronic and thermal Enthalpies -660.163473 Eh
Sum of electronic and thermal Free Energies -660.236692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2722 -1.5141 -0.0273 1.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6996 -101.7383 -93.0368 7.9313 0.1817 -0.1196

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