GENERAL INFO

Title: 000039364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28
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: -701.739830558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 -0.2799 0.0446 0.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1264 -109.1177 -115.7660 -0.4685 0.0977 -0.1086

JOB |

Energies

Energy Value Units
SCF Done: -701.739835475 Eh
Zero-point correction 0.410468 Eh
Thermal correction to Energy 0.429933 Eh
Thermal correction to Enthalpy 0.430877 Eh
Thermal correction to Gibbs Free Energy 0.364338 Eh
Sum of electronic and zero-point Energies -701.329368 Eh
Sum of electronic and thermal Energies -701.309903 Eh
Sum of electronic and thermal Enthalpies -701.308958 Eh
Sum of electronic and thermal Free Energies -701.375497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3911 0.2804 -0.0598 0.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1498 -109.1565 -115.7457 0.4729 -0.0481 -0.3773

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