GENERAL INFO

Title: 000039742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26056
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: -660.556958143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7910 1.7019 0.1594 1.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5029 -102.3383 -92.9343 -0.8554 -0.2058 -0.9851

JOB |

Energies

Energy Value Units
SCF Done: -660.556878416 Eh
Zero-point correction 0.366033 Eh
Thermal correction to Energy 0.385381 Eh
Thermal correction to Enthalpy 0.386325 Eh
Thermal correction to Gibbs Free Energy 0.314389 Eh
Sum of electronic and zero-point Energies -660.190845 Eh
Sum of electronic and thermal Energies -660.171498 Eh
Sum of electronic and thermal Enthalpies -660.170554 Eh
Sum of electronic and thermal Free Energies -660.242490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7939 -1.7080 0.0022 1.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4590 -102.4453 -92.8326 -0.8831 0.1579 0.0605

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