GENERAL INFO

Title: 000113626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 40 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: -822.090931948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2401 1.3552 0.1583 1.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0212 -133.0784 -128.7202 10.6767 1.2488 -0.2244

JOB |

Energies

Energy Value Units
SCF Done: -822.090939295 Eh
Zero-point correction 0.550962 Eh
Thermal correction to Energy 0.578808 Eh
Thermal correction to Enthalpy 0.579752 Eh
Thermal correction to Gibbs Free Energy 0.488531 Eh
Sum of electronic and zero-point Energies -821.539978 Eh
Sum of electronic and thermal Energies -821.512131 Eh
Sum of electronic and thermal Enthalpies -821.511187 Eh
Sum of electronic and thermal Free Energies -821.602409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2461 -1.3568 0.1323 1.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9185 -133.2453 -128.7153 10.6865 -1.0468 0.1596

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