GENERAL INFO

Title: 000107057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86213
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: -660.496617338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1213 0.1671 -0.9968 3.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3577 -92.3168 -93.6021 3.8799 -2.9785 1.0054

JOB |

Energies

Energy Value Units
SCF Done: -660.496563516 Eh
Zero-point correction 0.364383 Eh
Thermal correction to Energy 0.383362 Eh
Thermal correction to Enthalpy 0.384307 Eh
Thermal correction to Gibbs Free Energy 0.316794 Eh
Sum of electronic and zero-point Energies -660.132181 Eh
Sum of electronic and thermal Energies -660.113201 Eh
Sum of electronic and thermal Enthalpies -660.112257 Eh
Sum of electronic and thermal Free Energies -660.179769 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0406 -0.7269 -0.9962 3.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9339 -93.9402 -93.5930 1.8302 -2.6068 1.8504

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