GENERAL INFO

Title: 000087240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 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: -818.485102783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4487 1.4356 0.8571 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5753 -125.2483 -128.1263 0.5826 0.5571 -3.7747

JOB |

Energies

Energy Value Units
SCF Done: -818.484937660 Eh
Zero-point correction 0.494273 Eh
Thermal correction to Energy 0.514993 Eh
Thermal correction to Enthalpy 0.515937 Eh
Thermal correction to Gibbs Free Energy 0.445047 Eh
Sum of electronic and zero-point Energies -817.990664 Eh
Sum of electronic and thermal Energies -817.969945 Eh
Sum of electronic and thermal Enthalpies -817.969001 Eh
Sum of electronic and thermal Free Energies -818.039891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1706 -1.4761 0.8885 1.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4195 -125.3151 -128.2378 0.2884 0.2023 3.8558

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