GENERAL INFO

Title: 000095658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60795
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: -848.630234219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8229 -0.4684 2.3988 2.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5747 -120.3752 -110.1130 6.0933 -7.4599 -0.8038

JOB |

Energies

Energy Value Units
SCF Done: -848.630222345 Eh
Zero-point correction 0.366557 Eh
Thermal correction to Energy 0.386656 Eh
Thermal correction to Enthalpy 0.387600 Eh
Thermal correction to Gibbs Free Energy 0.317438 Eh
Sum of electronic and zero-point Energies -848.263665 Eh
Sum of electronic and thermal Energies -848.243566 Eh
Sum of electronic and thermal Enthalpies -848.242622 Eh
Sum of electronic and thermal Free Energies -848.312785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7949 0.5181 -2.3981 2.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5050 -120.5122 -110.3120 -5.9817 7.5193 -0.7743

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