GENERAL INFO

Title: 000193384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 3
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: -966.372293237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5219 -2.7452 -0.8157 3.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8613 -137.3605 -136.4821 25.5488 3.8524 -5.0480

JOB |

Energies

Energy Value Units
SCF Done: -966.372276555 Eh
Zero-point correction 0.448146 Eh
Thermal correction to Energy 0.473562 Eh
Thermal correction to Enthalpy 0.474506 Eh
Thermal correction to Gibbs Free Energy 0.387120 Eh
Sum of electronic and zero-point Energies -965.924130 Eh
Sum of electronic and thermal Energies -965.898715 Eh
Sum of electronic and thermal Enthalpies -965.897771 Eh
Sum of electronic and thermal Free Energies -965.985156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5736 2.5310 1.2379 3.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2608 -134.4738 -138.2797 -24.5685 -8.4254 -5.1008

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