GENERAL INFO

Title: 000178324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -735.377799510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8511 -1.4415 -2.1710 3.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3179 -103.3364 -100.3265 -1.2600 -0.0699 -2.8205

JOB |

Energies

Energy Value Units
SCF Done: -735.377712148 Eh
Zero-point correction 0.358013 Eh
Thermal correction to Energy 0.375436 Eh
Thermal correction to Enthalpy 0.376381 Eh
Thermal correction to Gibbs Free Energy 0.314681 Eh
Sum of electronic and zero-point Energies -735.019699 Eh
Sum of electronic and thermal Energies -735.002276 Eh
Sum of electronic and thermal Enthalpies -735.001332 Eh
Sum of electronic and thermal Free Energies -735.063031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9652 -1.3701 2.1166 3.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2390 -103.5452 -100.3790 1.9808 -0.0601 2.8024

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