GENERAL INFO

Title: 000106964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.775767579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3964 -2.1740 -0.4686 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5709 -94.4623 -84.7511 -8.5522 -0.5184 -1.5674

JOB |

Energies

Energy Value Units
SCF Done: -581.775758657 Eh
Zero-point correction 0.297049 Eh
Thermal correction to Energy 0.311485 Eh
Thermal correction to Enthalpy 0.312429 Eh
Thermal correction to Gibbs Free Energy 0.257133 Eh
Sum of electronic and zero-point Energies -581.478710 Eh
Sum of electronic and thermal Energies -581.464274 Eh
Sum of electronic and thermal Enthalpies -581.463329 Eh
Sum of electronic and thermal Free Energies -581.518625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2724 -2.3188 0.3862 3.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4726 -95.6609 -84.6910 8.1926 -0.2272 1.2875

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