GENERAL INFO

Title: 000091497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59057
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: -775.679621351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5321 0.9919 -1.0357 2.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0112 -111.6875 -119.2338 6.6385 -4.4365 2.0974

JOB |

Energies

Energy Value Units
SCF Done: -775.679607555 Eh
Zero-point correction 0.393116 Eh
Thermal correction to Energy 0.412578 Eh
Thermal correction to Enthalpy 0.413523 Eh
Thermal correction to Gibbs Free Energy 0.347878 Eh
Sum of electronic and zero-point Energies -775.286492 Eh
Sum of electronic and thermal Energies -775.267029 Eh
Sum of electronic and thermal Enthalpies -775.266085 Eh
Sum of electronic and thermal Free Energies -775.331729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5154 1.0075 -1.0454 2.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9707 -111.8704 -119.3057 6.7835 -4.4774 2.2149

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