GENERAL INFO

Title: 000114534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -660.562592562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5006 -0.8897 -0.8405 1.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2963 -93.0054 -98.3886 0.2222 2.5664 -2.4427

JOB |

Energies

Energy Value Units
SCF Done: -660.562541200 Eh
Zero-point correction 0.365945 Eh
Thermal correction to Energy 0.384895 Eh
Thermal correction to Enthalpy 0.385839 Eh
Thermal correction to Gibbs Free Energy 0.315320 Eh
Sum of electronic and zero-point Energies -660.196596 Eh
Sum of electronic and thermal Energies -660.177647 Eh
Sum of electronic and thermal Enthalpies -660.176702 Eh
Sum of electronic and thermal Free Energies -660.247221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5117 0.7474 -0.9634 1.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1552 -92.3794 -99.1196 -0.1144 -2.5819 1.5346

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