GENERAL INFO

Title: 000226427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O
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: -775.692536817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0998 -0.7827 -0.1566 4.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6702 -108.6001 -118.1163 -4.0760 -0.4800 0.2959

JOB |

Energies

Energy Value Units
SCF Done: -775.692515158 Eh
Zero-point correction 0.390093 Eh
Thermal correction to Energy 0.411024 Eh
Thermal correction to Enthalpy 0.411968 Eh
Thermal correction to Gibbs Free Energy 0.342527 Eh
Sum of electronic and zero-point Energies -775.302422 Eh
Sum of electronic and thermal Energies -775.281491 Eh
Sum of electronic and thermal Enthalpies -775.280547 Eh
Sum of electronic and thermal Free Energies -775.349989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1112 -0.7352 0.0650 4.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4395 -108.5308 -118.1036 3.9185 0.1026 -0.3072

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