GENERAL INFO

Title: 000105755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -812.716497690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6275 -0.6224 -1.2671 1.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0869 -119.0268 -116.2572 -3.1356 -0.9035 -2.8113

JOB |

Energies

Energy Value Units
SCF Done: -812.716439228 Eh
Zero-point correction 0.388980 Eh
Thermal correction to Energy 0.409903 Eh
Thermal correction to Enthalpy 0.410848 Eh
Thermal correction to Gibbs Free Energy 0.339145 Eh
Sum of electronic and zero-point Energies -812.327459 Eh
Sum of electronic and thermal Energies -812.306536 Eh
Sum of electronic and thermal Enthalpies -812.305592 Eh
Sum of electronic and thermal Free Energies -812.377294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6269 0.9600 1.0359 1.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9399 -120.4712 -114.8544 3.0306 0.0802 -1.4013

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