GENERAL INFO

Title: 000108481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 O 1
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: -741.168598870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7591 -2.9633 -0.2835 3.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3347 -103.2711 -113.2015 8.3423 0.7342 1.2239

JOB |

Energies

Energy Value Units
SCF Done: -741.168589836 Eh
Zero-point correction 0.449452 Eh
Thermal correction to Energy 0.472212 Eh
Thermal correction to Enthalpy 0.473156 Eh
Thermal correction to Gibbs Free Energy 0.394672 Eh
Sum of electronic and zero-point Energies -740.719138 Eh
Sum of electronic and thermal Energies -740.696378 Eh
Sum of electronic and thermal Enthalpies -740.695434 Eh
Sum of electronic and thermal Free Energies -740.773918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8190 2.9561 -0.1708 3.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5747 -102.4586 -113.3444 7.7192 -0.7201 -0.3668

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