GENERAL INFO

Title: 000083453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 2
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: -661.722902412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5951 -0.6814 -1.9449 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3910 -94.7555 -98.0077 0.7479 -1.7944 0.0593

JOB |

Energies

Energy Value Units
SCF Done: -661.722899952 Eh
Zero-point correction 0.386963 Eh
Thermal correction to Energy 0.407557 Eh
Thermal correction to Enthalpy 0.408501 Eh
Thermal correction to Gibbs Free Energy 0.335930 Eh
Sum of electronic and zero-point Energies -661.335937 Eh
Sum of electronic and thermal Energies -661.315343 Eh
Sum of electronic and thermal Enthalpies -661.314399 Eh
Sum of electronic and thermal Free Energies -661.386970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9422 0.3293 1.8988 2.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1824 -94.0505 -97.9097 -0.1702 1.3831 -1.2724

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