GENERAL INFO

Title: 000091870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58780
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: -735.457300358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9090 2.9251 -0.0227 3.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3760 -111.2462 -92.9643 -6.7422 -3.2045 2.7536

JOB |

Energies

Energy Value Units
SCF Done: -735.457342008 Eh
Zero-point correction 0.355221 Eh
Thermal correction to Energy 0.374869 Eh
Thermal correction to Enthalpy 0.375813 Eh
Thermal correction to Gibbs Free Energy 0.306073 Eh
Sum of electronic and zero-point Energies -735.102121 Eh
Sum of electronic and thermal Energies -735.082473 Eh
Sum of electronic and thermal Enthalpies -735.081529 Eh
Sum of electronic and thermal Free Energies -735.151269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8154 2.9825 -0.0952 3.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4697 -111.6555 -93.2463 -7.6028 -3.3816 3.1332

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