GENERAL INFO

Title: 000041559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 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: -782.847873117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6919 0.7790 -0.2878 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6055 -128.3092 -124.4802 -2.4102 1.9236 0.1969

JOB |

Energies

Energy Value Units
SCF Done: -782.847926895 Eh
Zero-point correction 0.523217 Eh
Thermal correction to Energy 0.549550 Eh
Thermal correction to Enthalpy 0.550494 Eh
Thermal correction to Gibbs Free Energy 0.463129 Eh
Sum of electronic and zero-point Energies -782.324710 Eh
Sum of electronic and thermal Energies -782.298377 Eh
Sum of electronic and thermal Enthalpies -782.297433 Eh
Sum of electronic and thermal Free Energies -782.384798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7286 0.6918 -0.2918 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8044 -128.1087 -124.4684 -2.9919 2.0125 0.1668

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