GENERAL INFO

Title: 000236686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -655.969058098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3983 -0.4726 -1.0228 1.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6373 -81.2849 -85.4685 -2.4060 -10.1732 0.9703

JOB |

Energies

Energy Value Units
SCF Done: -655.969077708 Eh
Zero-point correction 0.295990 Eh
Thermal correction to Energy 0.311172 Eh
Thermal correction to Enthalpy 0.312116 Eh
Thermal correction to Gibbs Free Energy 0.251574 Eh
Sum of electronic and zero-point Energies -655.673088 Eh
Sum of electronic and thermal Energies -655.657906 Eh
Sum of electronic and thermal Enthalpies -655.656961 Eh
Sum of electronic and thermal Free Energies -655.717504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3690 -0.5245 -1.0083 1.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0268 -81.0288 -85.5084 -2.2356 -9.9159 1.3017

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