GENERAL INFO

Title: 000058833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -851.049277073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7934 0.2549 1.7417 1.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9604 -118.4468 -113.0350 -2.7263 -3.8040 0.9508

JOB |

Energies

Energy Value Units
SCF Done: -851.049282714 Eh
Zero-point correction 0.415714 Eh
Thermal correction to Energy 0.435514 Eh
Thermal correction to Enthalpy 0.436459 Eh
Thermal correction to Gibbs Free Energy 0.368799 Eh
Sum of electronic and zero-point Energies -850.633569 Eh
Sum of electronic and thermal Energies -850.613768 Eh
Sum of electronic and thermal Enthalpies -850.612824 Eh
Sum of electronic and thermal Free Energies -850.680484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7558 0.2381 -1.7607 1.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8099 -118.4607 -113.2585 2.7051 -3.9448 -0.8473

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