GENERAL INFO

Title: 000013561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9942
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: -506.897431969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.8152 0.1304 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5454 -82.5015 -75.0593 0.0091 -0.0008 -0.4012

JOB |

Energies

Energy Value Units
SCF Done: -506.897447462 Eh
Zero-point correction 0.305785 Eh
Thermal correction to Energy 0.322058 Eh
Thermal correction to Enthalpy 0.323002 Eh
Thermal correction to Gibbs Free Energy 0.259694 Eh
Sum of electronic and zero-point Energies -506.591662 Eh
Sum of electronic and thermal Energies -506.575389 Eh
Sum of electronic and thermal Enthalpies -506.574445 Eh
Sum of electronic and thermal Free Energies -506.637753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.8182 0.0047 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5455 -82.5778 -75.0382 -0.0002 0.0012 0.0119

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