GENERAL INFO

Title: 000296971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O
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: -738.729474826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1730 1.3208 1.0125 1.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5819 -111.6755 -111.1016 4.3607 2.7542 -0.5185

JOB |

Energies

Energy Value Units
SCF Done: -738.729407825 Eh
Zero-point correction 0.405852 Eh
Thermal correction to Energy 0.425661 Eh
Thermal correction to Enthalpy 0.426605 Eh
Thermal correction to Gibbs Free Energy 0.359488 Eh
Sum of electronic and zero-point Energies -738.323556 Eh
Sum of electronic and thermal Energies -738.303747 Eh
Sum of electronic and thermal Enthalpies -738.302803 Eh
Sum of electronic and thermal Free Energies -738.369920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2496 1.1243 1.2137 1.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1363 -111.7178 -111.6341 3.7344 3.3391 -0.8937

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