GENERAL INFO

Title: 000075984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47670
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: -582.970575767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8677 -1.3086 2.5372 2.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1743 -89.1650 -89.6224 0.6630 -0.4896 3.9651

JOB |

Energies

Energy Value Units
SCF Done: -582.970581545 Eh
Zero-point correction 0.313621 Eh
Thermal correction to Energy 0.332083 Eh
Thermal correction to Enthalpy 0.333027 Eh
Thermal correction to Gibbs Free Energy 0.264908 Eh
Sum of electronic and zero-point Energies -582.656960 Eh
Sum of electronic and thermal Energies -582.638498 Eh
Sum of electronic and thermal Enthalpies -582.637554 Eh
Sum of electronic and thermal Free Energies -582.705674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9500 -1.6817 2.2743 2.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1168 -90.5467 -88.3783 0.3753 -0.1548 3.8915

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