GENERAL INFO

Title: 000227386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O2
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: -816.343332209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2466 0.0667 0.0497 0.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8440 -129.4203 -118.6068 -2.6862 -1.4299 -5.0880

JOB |

Energies

Energy Value Units
SCF Done: -816.343353350 Eh
Zero-point correction 0.454085 Eh
Thermal correction to Energy 0.479304 Eh
Thermal correction to Enthalpy 0.480248 Eh
Thermal correction to Gibbs Free Energy 0.393864 Eh
Sum of electronic and zero-point Energies -815.889268 Eh
Sum of electronic and thermal Energies -815.864049 Eh
Sum of electronic and thermal Enthalpies -815.863105 Eh
Sum of electronic and thermal Free Energies -815.949489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2495 0.0688 -0.0273 0.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2581 -131.0958 -116.6111 3.5959 -0.4141 0.0977

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