GENERAL INFO

Title: 000270621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O2
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: -735.440366244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6611 -2.6992 -1.6078 4.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2657 -104.2366 -104.4086 11.3448 7.8717 -2.5661

JOB |

Energies

Energy Value Units
SCF Done: -735.440407967 Eh
Zero-point correction 0.357483 Eh
Thermal correction to Energy 0.375394 Eh
Thermal correction to Enthalpy 0.376338 Eh
Thermal correction to Gibbs Free Energy 0.313454 Eh
Sum of electronic and zero-point Energies -735.082925 Eh
Sum of electronic and thermal Energies -735.065014 Eh
Sum of electronic and thermal Enthalpies -735.064070 Eh
Sum of electronic and thermal Free Energies -735.126954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7213 -2.8605 1.1154 4.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1834 -104.8345 -103.2140 -12.4290 5.6920 1.9120

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