GENERAL INFO

Title: 000226428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144090
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: -775.693386513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8456 -1.4269 -0.2538 4.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8865 -107.9017 -118.3823 -5.3362 -0.2070 0.1813

JOB |

Energies

Energy Value Units
SCF Done: -775.693341541 Eh
Zero-point correction 0.392755 Eh
Thermal correction to Energy 0.413042 Eh
Thermal correction to Enthalpy 0.413987 Eh
Thermal correction to Gibbs Free Energy 0.344981 Eh
Sum of electronic and zero-point Energies -775.300586 Eh
Sum of electronic and thermal Energies -775.280299 Eh
Sum of electronic and thermal Enthalpies -775.279355 Eh
Sum of electronic and thermal Free Energies -775.348361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9025 1.2676 -0.2362 4.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2994 -107.4057 -118.2252 -4.1983 -0.3157 -1.2215

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