GENERAL INFO

Title: 000057883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35678
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: -848.680509440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8953 1.3254 -0.7520 3.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7545 -112.5764 -116.3340 -8.8146 -4.4960 -1.4381

JOB |

Energies

Energy Value Units
SCF Done: -848.680506015 Eh
Zero-point correction 0.365768 Eh
Thermal correction to Energy 0.387716 Eh
Thermal correction to Enthalpy 0.388661 Eh
Thermal correction to Gibbs Free Energy 0.312011 Eh
Sum of electronic and zero-point Energies -848.314738 Eh
Sum of electronic and thermal Energies -848.292790 Eh
Sum of electronic and thermal Enthalpies -848.291845 Eh
Sum of electronic and thermal Free Energies -848.368495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8658 -1.3504 -0.8181 3.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3980 -112.7800 -116.1635 -9.0348 4.3958 1.2549

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