GENERAL INFO

Title: 000083037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52095
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: -661.720515109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1578 0.5423 0.1739 0.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9145 -93.3773 -100.0810 -0.1384 -2.3649 0.2633

JOB |

Energies

Energy Value Units
SCF Done: -661.720459809 Eh
Zero-point correction 0.388323 Eh
Thermal correction to Energy 0.407796 Eh
Thermal correction to Enthalpy 0.408740 Eh
Thermal correction to Gibbs Free Energy 0.338987 Eh
Sum of electronic and zero-point Energies -661.332137 Eh
Sum of electronic and thermal Energies -661.312664 Eh
Sum of electronic and thermal Enthalpies -661.311720 Eh
Sum of electronic and thermal Free Energies -661.381473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1355 -0.5444 0.1862 0.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7388 -93.4089 -100.2435 -0.0697 2.0602 -0.2737

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