GENERAL INFO

Title: 000126751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65296
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: -812.755796107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0382 -4.7731 -0.1177 4.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7232 -130.2229 -114.2263 4.2286 -0.4390 -0.1044

JOB |

Energies

Energy Value Units
SCF Done: -812.755810837 Eh
Zero-point correction 0.394497 Eh
Thermal correction to Energy 0.413232 Eh
Thermal correction to Enthalpy 0.414177 Eh
Thermal correction to Gibbs Free Energy 0.348727 Eh
Sum of electronic and zero-point Energies -812.361313 Eh
Sum of electronic and thermal Energies -812.342578 Eh
Sum of electronic and thermal Enthalpies -812.341634 Eh
Sum of electronic and thermal Free Energies -812.407084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2049 4.7323 0.1595 4.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5458 -130.3856 -114.2988 3.1746 0.5329 -1.3148

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