GENERAL INFO

Title: 000103389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.466876387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7802 -0.4522 0.4895 1.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8699 -96.9671 -99.8647 -2.7968 3.4753 -0.9678

JOB |

Energies

Energy Value Units
SCF Done: -661.466883051 Eh
Zero-point correction 0.372673 Eh
Thermal correction to Energy 0.391957 Eh
Thermal correction to Enthalpy 0.392901 Eh
Thermal correction to Gibbs Free Energy 0.325107 Eh
Sum of electronic and zero-point Energies -661.094210 Eh
Sum of electronic and thermal Energies -661.074926 Eh
Sum of electronic and thermal Enthalpies -661.073982 Eh
Sum of electronic and thermal Free Energies -661.141776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7594 -0.5458 0.4704 1.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4674 -97.3052 -99.7787 -3.2254 3.3973 -0.8072

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