GENERAL INFO

Title: 000061930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44641
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: -661.707673406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 3.1322 1.4127 3.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1171 -100.4176 -92.4470 22.4159 9.6846 -2.2242

JOB |

Energies

Energy Value Units
SCF Done: -661.707634453 Eh
Zero-point correction 0.388374 Eh
Thermal correction to Energy 0.409167 Eh
Thermal correction to Enthalpy 0.410111 Eh
Thermal correction to Gibbs Free Energy 0.334532 Eh
Sum of electronic and zero-point Energies -661.319260 Eh
Sum of electronic and thermal Energies -661.298468 Eh
Sum of electronic and thermal Enthalpies -661.297524 Eh
Sum of electronic and thermal Free Energies -661.373103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8496 -3.2909 0.9893 3.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0997 -100.9187 -92.0152 23.4844 -6.6559 1.1342

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