GENERAL INFO

Title: 000041076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27634
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: -506.899531291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7657 -1.6436 -0.6952 1.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5026 -78.4576 -76.5603 9.3786 4.0971 -0.9718

JOB |

Energies

Energy Value Units
SCF Done: -506.899520956 Eh
Zero-point correction 0.309723 Eh
Thermal correction to Energy 0.323889 Eh
Thermal correction to Enthalpy 0.324833 Eh
Thermal correction to Gibbs Free Energy 0.268331 Eh
Sum of electronic and zero-point Energies -506.589798 Eh
Sum of electronic and thermal Energies -506.575632 Eh
Sum of electronic and thermal Enthalpies -506.574688 Eh
Sum of electronic and thermal Free Energies -506.631190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7660 1.6575 0.6609 1.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5743 -78.4836 -76.5242 -9.5315 -3.9345 -0.9332

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