GENERAL INFO

Title: 000061386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44864
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: -817.560812218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7522 1.6547 0.1989 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1133 -128.7016 -118.9943 -4.6214 -0.2107 -1.3499

JOB |

Energies

Energy Value Units
SCF Done: -817.560799678 Eh
Zero-point correction 0.477709 Eh
Thermal correction to Energy 0.503273 Eh
Thermal correction to Enthalpy 0.504218 Eh
Thermal correction to Gibbs Free Energy 0.417309 Eh
Sum of electronic and zero-point Energies -817.083091 Eh
Sum of electronic and thermal Energies -817.057526 Eh
Sum of electronic and thermal Enthalpies -817.056582 Eh
Sum of electronic and thermal Free Energies -817.143490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7505 -1.6527 0.2213 1.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0547 -128.6753 -119.0481 -4.7140 0.2427 1.5463

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