GENERAL INFO

Title: 000062421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44333
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: -506.897044774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8552 -0.5365 2.4556 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9866 -77.3608 -80.7712 0.3650 -2.0018 2.9811

JOB |

Energies

Energy Value Units
SCF Done: -506.897079043 Eh
Zero-point correction 0.305492 Eh
Thermal correction to Energy 0.321358 Eh
Thermal correction to Enthalpy 0.322302 Eh
Thermal correction to Gibbs Free Energy 0.260397 Eh
Sum of electronic and zero-point Energies -506.591587 Eh
Sum of electronic and thermal Energies -506.575721 Eh
Sum of electronic and thermal Enthalpies -506.574777 Eh
Sum of electronic and thermal Free Energies -506.636682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8340 1.0892 2.2736 2.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9658 -79.0389 -79.2112 0.7768 1.7847 -3.6487

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