GENERAL INFO

Title: 000238540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145446
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: -707.697621031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 -0.0041 0.0296 0.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4246 -121.3368 -120.3954 0.5798 -0.4092 -0.0212

JOB |

Energies

Energy Value Units
SCF Done: -707.697552447 Eh
Zero-point correction 0.517416 Eh
Thermal correction to Energy 0.541412 Eh
Thermal correction to Enthalpy 0.542356 Eh
Thermal correction to Gibbs Free Energy 0.463940 Eh
Sum of electronic and zero-point Energies -707.180137 Eh
Sum of electronic and thermal Energies -707.156141 Eh
Sum of electronic and thermal Enthalpies -707.155197 Eh
Sum of electronic and thermal Free Energies -707.233612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0157 -0.0172 -0.0254 0.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4276 -121.1283 -120.6071 -0.7218 -0.0975 0.3567

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