GENERAL INFO

Title: 000020660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28
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: -663.672712944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.2634 -0.0712 0.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2719 -103.9951 -102.9754 -0.0309 -0.3212 -1.0714

JOB |

Energies

Energy Value Units
SCF Done: -663.672691426 Eh
Zero-point correction 0.404172 Eh
Thermal correction to Energy 0.424449 Eh
Thermal correction to Enthalpy 0.425394 Eh
Thermal correction to Gibbs Free Energy 0.351105 Eh
Sum of electronic and zero-point Energies -663.268520 Eh
Sum of electronic and thermal Energies -663.248242 Eh
Sum of electronic and thermal Enthalpies -663.247298 Eh
Sum of electronic and thermal Free Energies -663.321586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.2635 -0.0714 0.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2824 -104.0700 -102.9634 -0.0256 0.0074 1.0605

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