GENERAL INFO

Title: 000086229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 2
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: -773.529527478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5387 -0.5749 -2.2048 2.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7398 -110.7355 -112.9117 7.9397 3.6539 -0.3192

JOB |

Energies

Energy Value Units
SCF Done: -773.529472940 Eh
Zero-point correction 0.362495 Eh
Thermal correction to Energy 0.382553 Eh
Thermal correction to Enthalpy 0.383497 Eh
Thermal correction to Gibbs Free Energy 0.310755 Eh
Sum of electronic and zero-point Energies -773.166978 Eh
Sum of electronic and thermal Energies -773.146920 Eh
Sum of electronic and thermal Enthalpies -773.145976 Eh
Sum of electronic and thermal Free Energies -773.218718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5112 -0.3813 -2.2526 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3483 -110.0712 -113.2545 8.1466 4.3602 -0.0687

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