GENERAL INFO

Title: 000228325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O
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: -505.699088181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8662 0.1598 0.0274 3.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0923 -74.0045 -74.1829 -0.2019 0.2150 0.6936

JOB |

Energies

Energy Value Units
SCF Done: -505.699053778 Eh
Zero-point correction 0.285469 Eh
Thermal correction to Energy 0.299033 Eh
Thermal correction to Enthalpy 0.299977 Eh
Thermal correction to Gibbs Free Energy 0.246461 Eh
Sum of electronic and zero-point Energies -505.413585 Eh
Sum of electronic and thermal Energies -505.400021 Eh
Sum of electronic and thermal Enthalpies -505.399077 Eh
Sum of electronic and thermal Free Energies -505.452593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8634 -0.0837 -0.1921 3.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5146 -73.9783 -74.2897 0.6607 -1.2246 0.7203

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