GENERAL INFO

Title: 000078653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52973
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: -736.640538661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3317 -1.1384 0.2024 2.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2331 -104.4537 -103.2396 -9.3369 1.4863 -1.1240

JOB |

Energies

Energy Value Units
SCF Done: -736.640493935 Eh
Zero-point correction 0.381784 Eh
Thermal correction to Energy 0.400525 Eh
Thermal correction to Enthalpy 0.401469 Eh
Thermal correction to Gibbs Free Energy 0.333876 Eh
Sum of electronic and zero-point Energies -736.258710 Eh
Sum of electronic and thermal Energies -736.239969 Eh
Sum of electronic and thermal Enthalpies -736.239025 Eh
Sum of electronic and thermal Free Energies -736.306618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1856 1.4004 0.1973 2.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1923 -106.6617 -103.2665 -10.3788 -1.5740 0.9399

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