GENERAL INFO

Title: 000090588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 1
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: -506.892768950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5052 0.6452 -1.0732 1.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9538 -79.1200 -76.2027 -1.3247 1.0508 0.8278

JOB |

Energies

Energy Value Units
SCF Done: -506.892719224 Eh
Zero-point correction 0.307961 Eh
Thermal correction to Energy 0.322221 Eh
Thermal correction to Enthalpy 0.323165 Eh
Thermal correction to Gibbs Free Energy 0.268160 Eh
Sum of electronic and zero-point Energies -506.584758 Eh
Sum of electronic and thermal Energies -506.570498 Eh
Sum of electronic and thermal Enthalpies -506.569554 Eh
Sum of electronic and thermal Free Energies -506.624559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3951 0.7743 1.0342 1.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4432 -78.8238 -76.0222 2.0054 1.0532 -0.4938

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