GENERAL INFO

Title: 000108377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -736.668798202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5998 1.4136 1.0828 1.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8054 -108.1742 -106.1481 3.4078 4.4388 -2.9360

JOB |

Energies

Energy Value Units
SCF Done: -736.668865116 Eh
Zero-point correction 0.380054 Eh
Thermal correction to Energy 0.398846 Eh
Thermal correction to Enthalpy 0.399790 Eh
Thermal correction to Gibbs Free Energy 0.333440 Eh
Sum of electronic and zero-point Energies -736.288811 Eh
Sum of electronic and thermal Energies -736.270019 Eh
Sum of electronic and thermal Enthalpies -736.269075 Eh
Sum of electronic and thermal Free Energies -736.335425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5179 1.4169 1.1203 1.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5960 -108.4055 -106.1857 2.4920 4.5389 -3.3918

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