GENERAL INFO

Title: 000175299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105566
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: -736.623853566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0351 -1.2123 -0.6998 2.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4516 -114.6971 -104.3820 5.2816 4.4153 -6.8500

JOB |

Energies

Energy Value Units
SCF Done: -736.623837359 Eh
Zero-point correction 0.378134 Eh
Thermal correction to Energy 0.398121 Eh
Thermal correction to Enthalpy 0.399066 Eh
Thermal correction to Gibbs Free Energy 0.327963 Eh
Sum of electronic and zero-point Energies -736.245703 Eh
Sum of electronic and thermal Energies -736.225716 Eh
Sum of electronic and thermal Enthalpies -736.224772 Eh
Sum of electronic and thermal Free Energies -736.295874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0147 -1.2183 0.7482 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2496 -114.1054 -105.2265 -4.7373 4.6752 7.5916

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