GENERAL INFO

Title: 000276333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191873
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: -505.688668075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7407 -0.1824 -1.3066 2.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9741 -74.2220 -78.2099 1.0368 6.0657 -0.5174

JOB |

Energies

Energy Value Units
SCF Done: -505.688670905 Eh
Zero-point correction 0.284797 Eh
Thermal correction to Energy 0.298572 Eh
Thermal correction to Enthalpy 0.299516 Eh
Thermal correction to Gibbs Free Energy 0.246153 Eh
Sum of electronic and zero-point Energies -505.403874 Eh
Sum of electronic and thermal Energies -505.390099 Eh
Sum of electronic and thermal Enthalpies -505.389155 Eh
Sum of electronic and thermal Free Energies -505.442518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7288 0.2722 -1.3065 2.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9079 -74.3064 -78.2104 1.4326 -5.9903 0.7855

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