GENERAL INFO

Title: 000155791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95823
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: -735.363569025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7018 -0.4472 -2.0217 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8086 -104.5795 -97.4617 -7.9662 1.8436 -3.6184

JOB |

Energies

Energy Value Units
SCF Done: -735.363604246 Eh
Zero-point correction 0.357289 Eh
Thermal correction to Energy 0.375105 Eh
Thermal correction to Enthalpy 0.376049 Eh
Thermal correction to Gibbs Free Energy 0.313261 Eh
Sum of electronic and zero-point Energies -735.006315 Eh
Sum of electronic and thermal Energies -734.988499 Eh
Sum of electronic and thermal Enthalpies -734.987555 Eh
Sum of electronic and thermal Free Energies -735.050344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6106 0.5343 -2.1609 4.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9772 -105.0300 -98.0844 -8.3043 -0.9362 4.1981

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