GENERAL INFO

Title: 000253024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158628
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: -773.535678875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7089 0.9545 1.2867 1.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1064 -105.3254 -109.5539 -2.8862 -0.4407 -0.9667

JOB |

Energies

Energy Value Units
SCF Done: -773.535620620 Eh
Zero-point correction 0.361191 Eh
Thermal correction to Energy 0.381614 Eh
Thermal correction to Enthalpy 0.382559 Eh
Thermal correction to Gibbs Free Energy 0.310302 Eh
Sum of electronic and zero-point Energies -773.174430 Eh
Sum of electronic and thermal Energies -773.154006 Eh
Sum of electronic and thermal Enthalpies -773.153062 Eh
Sum of electronic and thermal Free Energies -773.225319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5217 -0.9210 1.3959 1.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2040 -104.4454 -109.5785 -2.9473 0.8202 0.3333

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