GENERAL INFO

Title: 000147012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2
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: -888.861846315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9804 -1.5826 0.9876 8.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8965 -126.3866 -124.6504 6.5605 -4.7545 -2.2011

JOB |

Energies

Energy Value Units
SCF Done: -888.861843254 Eh
Zero-point correction 0.406970 Eh
Thermal correction to Energy 0.426168 Eh
Thermal correction to Enthalpy 0.427112 Eh
Thermal correction to Gibbs Free Energy 0.361032 Eh
Sum of electronic and zero-point Energies -888.454873 Eh
Sum of electronic and thermal Energies -888.435675 Eh
Sum of electronic and thermal Enthalpies -888.434731 Eh
Sum of electronic and thermal Free Energies -888.500811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9869 1.5319 1.0147 8.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6888 -126.3558 -124.6059 6.2649 5.1511 2.1728

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