GENERAL INFO

Title: 000090758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32
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: -704.118567768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 0.0172 0.1419 0.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6470 -115.9064 -115.0751 -0.1290 -0.5513 -0.0396

JOB |

Energies

Energy Value Units
SCF Done: -704.118581549 Eh
Zero-point correction 0.460923 Eh
Thermal correction to Energy 0.479040 Eh
Thermal correction to Enthalpy 0.479984 Eh
Thermal correction to Gibbs Free Energy 0.417604 Eh
Sum of electronic and zero-point Energies -703.657659 Eh
Sum of electronic and thermal Energies -703.639542 Eh
Sum of electronic and thermal Enthalpies -703.638597 Eh
Sum of electronic and thermal Free Energies -703.700978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 -0.0132 -0.1420 0.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6569 -115.9088 -115.0586 0.1048 0.5461 -0.0809

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