GENERAL INFO

Title: 000287349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32
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: -704.105883827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 0.2596 -0.0285 0.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8373 -113.3499 -116.3125 -0.0919 0.8276 -0.7765

JOB |

Energies

Energy Value Units
SCF Done: -704.105811053 Eh
Zero-point correction 0.458831 Eh
Thermal correction to Energy 0.477855 Eh
Thermal correction to Enthalpy 0.478799 Eh
Thermal correction to Gibbs Free Energy 0.410602 Eh
Sum of electronic and zero-point Energies -703.646980 Eh
Sum of electronic and thermal Energies -703.627956 Eh
Sum of electronic and thermal Enthalpies -703.627012 Eh
Sum of electronic and thermal Free Energies -703.695209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0284 0.2586 0.0391 0.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7565 -113.4850 -116.2716 0.1642 0.9872 0.6639

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