GENERAL INFO

Title: 000013420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.691026010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6376 0.5343 -2.4489 2.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1324 -71.9896 -78.5809 -0.5400 7.0560 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -505.691026809 Eh
Zero-point correction 0.289088 Eh
Thermal correction to Energy 0.301604 Eh
Thermal correction to Enthalpy 0.302548 Eh
Thermal correction to Gibbs Free Energy 0.250984 Eh
Sum of electronic and zero-point Energies -505.401938 Eh
Sum of electronic and thermal Energies -505.389423 Eh
Sum of electronic and thermal Enthalpies -505.388479 Eh
Sum of electronic and thermal Free Energies -505.440043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6231 -0.5458 -2.4560 2.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2941 -71.9833 -78.6490 -0.6118 -7.2403 -0.0154

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