GENERAL INFO

Title: 000118576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93024
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: -661.711464860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1178 0.4423 0.0215 0.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3084 -98.2422 -95.2923 -23.8027 0.1558 0.0393

JOB |

Energies

Energy Value Units
SCF Done: -661.711462782 Eh
Zero-point correction 0.389205 Eh
Thermal correction to Energy 0.409877 Eh
Thermal correction to Enthalpy 0.410821 Eh
Thermal correction to Gibbs Free Energy 0.336170 Eh
Sum of electronic and zero-point Energies -661.322258 Eh
Sum of electronic and thermal Energies -661.301586 Eh
Sum of electronic and thermal Enthalpies -661.300641 Eh
Sum of electronic and thermal Free Energies -661.375293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1153 0.4427 0.0262 0.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0448 -98.4983 -95.2921 -23.7608 -0.0888 -0.0142

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