GENERAL INFO

Title: 000061406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44845
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: -736.641044892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2828 1.5327 -0.1114 1.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4091 -112.3687 -102.7842 -4.9800 1.7536 2.3338

JOB |

Energies

Energy Value Units
SCF Done: -736.640973483 Eh
Zero-point correction 0.379936 Eh
Thermal correction to Energy 0.399595 Eh
Thermal correction to Enthalpy 0.400539 Eh
Thermal correction to Gibbs Free Energy 0.325711 Eh
Sum of electronic and zero-point Energies -736.261037 Eh
Sum of electronic and thermal Energies -736.241379 Eh
Sum of electronic and thermal Enthalpies -736.240435 Eh
Sum of electronic and thermal Free Energies -736.315263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2862 -1.5357 -0.0474 1.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3685 -112.7657 -102.3963 5.2088 -1.2756 1.1926

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