GENERAL INFO

Title: 000206760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123868
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: -735.461447435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9727 1.1705 0.2562 1.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8778 -108.5516 -100.0184 5.4652 -1.0354 -1.0598

JOB |

Energies

Energy Value Units
SCF Done: -735.461369852 Eh
Zero-point correction 0.359128 Eh
Thermal correction to Energy 0.377090 Eh
Thermal correction to Enthalpy 0.378034 Eh
Thermal correction to Gibbs Free Energy 0.312632 Eh
Sum of electronic and zero-point Energies -735.102242 Eh
Sum of electronic and thermal Energies -735.084280 Eh
Sum of electronic and thermal Enthalpies -735.083335 Eh
Sum of electronic and thermal Free Energies -735.148738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9512 0.9418 -0.7675 1.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7382 -106.1397 -102.6240 -5.3133 1.5145 4.1522

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