GENERAL INFO

Title: 000212991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O2
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: -543.968418450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0539 3.3967 0.8018 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5303 -85.3873 -76.9312 -6.7752 -3.5322 -0.0890

JOB |

Energies

Energy Value Units
SCF Done: -543.968394330 Eh
Zero-point correction 0.305842 Eh
Thermal correction to Energy 0.321683 Eh
Thermal correction to Enthalpy 0.322627 Eh
Thermal correction to Gibbs Free Energy 0.262526 Eh
Sum of electronic and zero-point Energies -543.662552 Eh
Sum of electronic and thermal Energies -543.646712 Eh
Sum of electronic and thermal Enthalpies -543.645767 Eh
Sum of electronic and thermal Free Energies -543.705868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3335 3.4377 0.5046 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7101 -84.0950 -76.9513 -7.5915 -2.8481 0.9827

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