GENERAL INFO

Title: 000009316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -892.396917405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2188 -1.4008 -0.4426 1.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6470 -133.4711 -124.7458 -12.0990 -2.2780 -2.3866

JOB |

Energies

Energy Value Units
SCF Done: -892.396817753 Eh
Zero-point correction 0.463224 Eh
Thermal correction to Energy 0.488510 Eh
Thermal correction to Enthalpy 0.489454 Eh
Thermal correction to Gibbs Free Energy 0.403314 Eh
Sum of electronic and zero-point Energies -891.933593 Eh
Sum of electronic and thermal Energies -891.908308 Eh
Sum of electronic and thermal Enthalpies -891.907363 Eh
Sum of electronic and thermal Free Energies -891.993504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 1.3988 0.4968 1.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8365 -136.0728 -125.0236 11.1914 2.3997 -3.2049

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