GENERAL INFO

Title: 000227916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34O2
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: -817.563772330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9363 -1.0133 0.9089 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9985 -120.9613 -120.2300 -7.6669 1.9320 5.2676

JOB |

Energies

Energy Value Units
SCF Done: -817.563740017 Eh
Zero-point correction 0.477753 Eh
Thermal correction to Energy 0.503101 Eh
Thermal correction to Enthalpy 0.504045 Eh
Thermal correction to Gibbs Free Energy 0.418542 Eh
Sum of electronic and zero-point Energies -817.085987 Eh
Sum of electronic and thermal Energies -817.060639 Eh
Sum of electronic and thermal Enthalpies -817.059695 Eh
Sum of electronic and thermal Free Energies -817.145198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8766 0.7046 1.2105 1.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4731 -118.2042 -123.7718 -6.7827 -4.2244 -4.8596

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