GENERAL INFO

Title: 000228146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.532025805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5757 0.1072 -1.1528 1.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7260 -103.1801 -113.1145 0.5268 -12.9896 4.8924

JOB |

Energies

Energy Value Units
SCF Done: -773.532089161 Eh
Zero-point correction 0.361071 Eh
Thermal correction to Energy 0.380598 Eh
Thermal correction to Enthalpy 0.381542 Eh
Thermal correction to Gibbs Free Energy 0.311394 Eh
Sum of electronic and zero-point Energies -773.171019 Eh
Sum of electronic and thermal Energies -773.151491 Eh
Sum of electronic and thermal Enthalpies -773.150547 Eh
Sum of electronic and thermal Free Energies -773.220695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5714 0.0224 -1.1635 1.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3613 -102.4114 -113.9524 -0.4828 -12.8426 4.0956

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