GENERAL INFO

Title: 000292723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H38
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: -707.701891321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 -0.0195 0.0845 0.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3785 -118.6817 -120.5744 1.6628 -0.3576 0.1850

JOB |

Energies

Energy Value Units
SCF Done: -707.701813186 Eh
Zero-point correction 0.520505 Eh
Thermal correction to Energy 0.544354 Eh
Thermal correction to Enthalpy 0.545299 Eh
Thermal correction to Gibbs Free Energy 0.463691 Eh
Sum of electronic and zero-point Energies -707.181308 Eh
Sum of electronic and thermal Energies -707.157459 Eh
Sum of electronic and thermal Enthalpies -707.156515 Eh
Sum of electronic and thermal Free Energies -707.238122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0168 -0.0145 -0.0852 0.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9663 -118.0913 -120.5746 -0.9069 -0.3978 -0.0510

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