GENERAL INFO

Title: 000181982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105827
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: -736.647593259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6784 2.2932 2.4982 3.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8880 -111.5182 -108.4594 -1.8373 0.6885 -7.1778

JOB |

Energies

Energy Value Units
SCF Done: -736.647457695 Eh
Zero-point correction 0.380913 Eh
Thermal correction to Energy 0.398798 Eh
Thermal correction to Enthalpy 0.399742 Eh
Thermal correction to Gibbs Free Energy 0.337616 Eh
Sum of electronic and zero-point Energies -736.266545 Eh
Sum of electronic and thermal Energies -736.248660 Eh
Sum of electronic and thermal Enthalpies -736.247716 Eh
Sum of electronic and thermal Free Energies -736.309842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0293 -2.3384 -2.5481 3.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5957 -109.2101 -108.6557 3.7415 1.4174 -6.9558

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