GENERAL INFO

Title: 000094403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.913990336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2518 0.8218 -1.6764 2.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5390 -112.8471 -116.6826 -5.3143 4.7022 5.3131

JOB |

Energies

Energy Value Units
SCF Done: -813.913903457 Eh
Zero-point correction 0.406995 Eh
Thermal correction to Energy 0.430459 Eh
Thermal correction to Enthalpy 0.431403 Eh
Thermal correction to Gibbs Free Energy 0.350868 Eh
Sum of electronic and zero-point Energies -813.506909 Eh
Sum of electronic and thermal Energies -813.483444 Eh
Sum of electronic and thermal Enthalpies -813.482500 Eh
Sum of electronic and thermal Free Energies -813.563036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4994 -0.0100 1.5207 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5168 -110.8445 -115.6530 0.6675 -5.5690 3.3246

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