GENERAL INFO

Title: 000102714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 1
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: -775.679361614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6036 0.9984 -1.0570 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0369 -111.7864 -119.2992 6.5218 -4.6252 1.8659

JOB |

Energies

Energy Value Units
SCF Done: -775.679345696 Eh
Zero-point correction 0.394422 Eh
Thermal correction to Energy 0.413421 Eh
Thermal correction to Enthalpy 0.414365 Eh
Thermal correction to Gibbs Free Energy 0.349065 Eh
Sum of electronic and zero-point Energies -775.284924 Eh
Sum of electronic and thermal Energies -775.265925 Eh
Sum of electronic and thermal Enthalpies -775.264980 Eh
Sum of electronic and thermal Free Energies -775.330280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5790 1.0249 1.0687 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8470 -112.0630 -119.3961 -6.6766 -4.6621 -2.0055

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