GENERAL INFO

Title: 000143941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38
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: -707.614076574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 0.0048 0.2506 0.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3041 -120.9642 -121.1099 0.1391 0.0204 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -707.614001568 Eh
Zero-point correction 0.518269 Eh
Thermal correction to Energy 0.541895 Eh
Thermal correction to Enthalpy 0.542839 Eh
Thermal correction to Gibbs Free Energy 0.470849 Eh
Sum of electronic and zero-point Energies -707.095732 Eh
Sum of electronic and thermal Energies -707.072106 Eh
Sum of electronic and thermal Enthalpies -707.071162 Eh
Sum of electronic and thermal Free Energies -707.143152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.2506 0.0024 0.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3118 -121.0898 -120.9577 -0.0156 0.1291 0.0036

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