GENERAL INFO

Title: 000178785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104382
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: -735.444639049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7292 2.4751 -0.3216 3.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1055 -105.9924 -104.5204 2.1405 -4.0654 -1.4975

JOB |

Energies

Energy Value Units
SCF Done: -735.444741794 Eh
Zero-point correction 0.358809 Eh
Thermal correction to Energy 0.375947 Eh
Thermal correction to Enthalpy 0.376891 Eh
Thermal correction to Gibbs Free Energy 0.317210 Eh
Sum of electronic and zero-point Energies -735.085933 Eh
Sum of electronic and thermal Energies -735.068795 Eh
Sum of electronic and thermal Enthalpies -735.067850 Eh
Sum of electronic and thermal Free Energies -735.127532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6605 2.5131 -0.3826 3.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1261 -106.1496 -104.6588 2.4559 -4.3257 -1.2610

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