GENERAL INFO

Title: 000249233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.137764831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1571 0.7838 1.9055 2.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0242 -102.0904 -109.2725 6.7868 3.5572 -1.9129

JOB |

Energies

Energy Value Units
SCF Done: -734.137693713 Eh
Zero-point correction 0.330187 Eh
Thermal correction to Energy 0.350638 Eh
Thermal correction to Enthalpy 0.351582 Eh
Thermal correction to Gibbs Free Energy 0.275709 Eh
Sum of electronic and zero-point Energies -733.807506 Eh
Sum of electronic and thermal Energies -733.787056 Eh
Sum of electronic and thermal Enthalpies -733.786112 Eh
Sum of electronic and thermal Free Energies -733.861984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7849 1.5184 0.3037 2.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8675 -108.0431 -102.3966 7.8266 3.0377 -0.4537

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