GENERAL INFO

Title: 000182225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26
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: -700.431650529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2536 -0.5865 -0.0563 0.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8784 -110.2662 -105.9284 -0.2012 0.3659 -0.5014

JOB |

Energies

Energy Value Units
SCF Done: -700.431465395 Eh
Zero-point correction 0.387258 Eh
Thermal correction to Energy 0.405782 Eh
Thermal correction to Enthalpy 0.406726 Eh
Thermal correction to Gibbs Free Energy 0.342630 Eh
Sum of electronic and zero-point Energies -700.044208 Eh
Sum of electronic and thermal Energies -700.025684 Eh
Sum of electronic and thermal Enthalpies -700.024739 Eh
Sum of electronic and thermal Free Energies -700.088836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2393 0.5941 -0.0417 0.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8792 -110.3765 -105.9376 -0.0044 0.3523 0.5477

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