GENERAL INFO

Title: 000237460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H36O2
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: -818.719752895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6233 0.3267 -0.7440 2.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2992 -119.8849 -121.7822 0.8519 2.0346 -1.0589

JOB |

Energies

Energy Value Units
SCF Done: -818.719693917 Eh
Zero-point correction 0.499632 Eh
Thermal correction to Energy 0.526004 Eh
Thermal correction to Enthalpy 0.526948 Eh
Thermal correction to Gibbs Free Energy 0.435425 Eh
Sum of electronic and zero-point Energies -818.220061 Eh
Sum of electronic and thermal Energies -818.193690 Eh
Sum of electronic and thermal Enthalpies -818.192746 Eh
Sum of electronic and thermal Free Energies -818.284269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5122 0.6251 -0.9156 2.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9576 -120.2570 -121.3778 0.0691 1.9600 -1.5949

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