GENERAL INFO

Title: 000139992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 3
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: -848.677368357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2407 -1.9507 -0.4839 4.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1092 -113.7584 -116.5049 -11.5757 -3.3317 1.6363

JOB |

Energies

Energy Value Units
SCF Done: -848.677406500 Eh
Zero-point correction 0.367124 Eh
Thermal correction to Energy 0.388303 Eh
Thermal correction to Enthalpy 0.389247 Eh
Thermal correction to Gibbs Free Energy 0.313661 Eh
Sum of electronic and zero-point Energies -848.310283 Eh
Sum of electronic and thermal Energies -848.289103 Eh
Sum of electronic and thermal Enthalpies -848.288159 Eh
Sum of electronic and thermal Free Energies -848.363745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2447 1.9955 0.1531 4.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3564 -113.1225 -117.1968 -12.6362 -0.4829 0.0858

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