GENERAL INFO

Title: 000019633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 1
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: -582.967655321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1784 2.8162 -0.1203 2.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1260 -92.4731 -84.1802 13.1889 -4.0862 0.5906

JOB |

Energies

Energy Value Units
SCF Done: -582.967584123 Eh
Zero-point correction 0.313609 Eh
Thermal correction to Energy 0.332055 Eh
Thermal correction to Enthalpy 0.332999 Eh
Thermal correction to Gibbs Free Energy 0.262230 Eh
Sum of electronic and zero-point Energies -582.653975 Eh
Sum of electronic and thermal Energies -582.635529 Eh
Sum of electronic and thermal Enthalpies -582.634585 Eh
Sum of electronic and thermal Free Energies -582.705354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1356 -2.7595 -0.5830 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4742 -92.2299 -84.9956 12.1459 6.0290 -2.2490

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