GENERAL INFO

Title: 000283732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26
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: -700.314849157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8777 0.3050 -0.4645 1.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0495 -106.2451 -107.3579 5.0882 -4.4996 -5.9498

JOB |

Energies

Energy Value Units
SCF Done: -700.314867814 Eh
Zero-point correction 0.381620 Eh
Thermal correction to Energy 0.404063 Eh
Thermal correction to Enthalpy 0.405007 Eh
Thermal correction to Gibbs Free Energy 0.326983 Eh
Sum of electronic and zero-point Energies -699.933248 Eh
Sum of electronic and thermal Energies -699.910805 Eh
Sum of electronic and thermal Enthalpies -699.909861 Eh
Sum of electronic and thermal Free Energies -699.987884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8858 0.2278 -0.4919 1.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6216 -106.1402 -107.0533 4.4316 -4.5331 -6.1876

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