GENERAL INFO

Title: 000129549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 O 1
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: -739.972788923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4794 -2.4573 2.4181 3.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8184 -119.3233 -114.9086 -4.0116 -1.4393 5.9520

JOB |

Energies

Energy Value Units
SCF Done: -739.972723659 Eh
Zero-point correction 0.425678 Eh
Thermal correction to Energy 0.448410 Eh
Thermal correction to Enthalpy 0.449355 Eh
Thermal correction to Gibbs Free Energy 0.372121 Eh
Sum of electronic and zero-point Energies -739.547045 Eh
Sum of electronic and thermal Energies -739.524313 Eh
Sum of electronic and thermal Enthalpies -739.523369 Eh
Sum of electronic and thermal Free Energies -739.600602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3280 -2.6604 2.2209 3.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4585 -118.8054 -114.1105 -4.9878 -0.9300 5.6055

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