GENERAL INFO

Title: 000257934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O
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: -813.736443868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9576 0.1967 1.0019 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1386 -123.6044 -117.8350 0.2500 -3.2642 0.0400

JOB |

Energies

Energy Value Units
SCF Done: -813.736414442 Eh
Zero-point correction 0.404221 Eh
Thermal correction to Energy 0.421190 Eh
Thermal correction to Enthalpy 0.422134 Eh
Thermal correction to Gibbs Free Energy 0.360688 Eh
Sum of electronic and zero-point Energies -813.332194 Eh
Sum of electronic and thermal Energies -813.315224 Eh
Sum of electronic and thermal Enthalpies -813.314280 Eh
Sum of electronic and thermal Free Energies -813.375726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9665 0.2359 -0.9758 2.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6925 -123.5965 -117.7203 -0.2795 -3.3540 -0.0504

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