GENERAL INFO

Title: 000094495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61740
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: -583.213292617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1240 -2.4303 0.4591 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2137 -83.9352 -83.8477 -15.7562 4.9936 0.2545

JOB |

Energies

Energy Value Units
SCF Done: -583.213295604 Eh
Zero-point correction 0.333599 Eh
Thermal correction to Energy 0.351235 Eh
Thermal correction to Enthalpy 0.352179 Eh
Thermal correction to Gibbs Free Energy 0.284626 Eh
Sum of electronic and zero-point Energies -582.879696 Eh
Sum of electronic and thermal Energies -582.862061 Eh
Sum of electronic and thermal Enthalpies -582.861117 Eh
Sum of electronic and thermal Free Energies -582.928669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1088 -2.4479 -0.4351 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8907 -84.1152 -83.8888 15.8620 4.8455 -0.3577

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