GENERAL INFO

Title: 000160064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.560099928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 -0.8630 -1.4778 1.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1829 -119.1675 -126.7111 -8.5439 -4.7951 -4.5523

JOB |

Energies

Energy Value Units
SCF Done: -817.560069206 Eh
Zero-point correction 0.478352 Eh
Thermal correction to Energy 0.503341 Eh
Thermal correction to Enthalpy 0.504286 Eh
Thermal correction to Gibbs Free Energy 0.420419 Eh
Sum of electronic and zero-point Energies -817.081717 Eh
Sum of electronic and thermal Energies -817.056728 Eh
Sum of electronic and thermal Enthalpies -817.055784 Eh
Sum of electronic and thermal Free Energies -817.139650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9653 0.7594 -1.4994 1.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1322 -118.1993 -126.9690 -8.3205 5.4578 4.0106

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