GENERAL INFO

Title: 000041970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27066
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: -812.722859231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5702 -0.4748 -0.5580 2.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6075 -118.0707 -117.4547 -5.1076 -3.8059 -0.9120

JOB |

Energies

Energy Value Units
SCF Done: -812.722873160 Eh
Zero-point correction 0.387591 Eh
Thermal correction to Energy 0.410226 Eh
Thermal correction to Enthalpy 0.411170 Eh
Thermal correction to Gibbs Free Energy 0.333474 Eh
Sum of electronic and zero-point Energies -812.335282 Eh
Sum of electronic and thermal Energies -812.312647 Eh
Sum of electronic and thermal Enthalpies -812.311703 Eh
Sum of electronic and thermal Free Energies -812.389399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5817 0.1822 -0.6668 2.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9238 -117.4973 -118.3028 -2.6174 5.0611 1.0391

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