GENERAL INFO

Title: 000180973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38 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: -820.901449101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8434 0.7271 -1.8431 2.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5159 -129.9334 -131.8907 -1.8261 -3.7076 2.6093

JOB |

Energies

Energy Value Units
SCF Done: -820.901335484 Eh
Zero-point correction 0.528232 Eh
Thermal correction to Energy 0.554227 Eh
Thermal correction to Enthalpy 0.555171 Eh
Thermal correction to Gibbs Free Energy 0.470312 Eh
Sum of electronic and zero-point Energies -820.373104 Eh
Sum of electronic and thermal Energies -820.347109 Eh
Sum of electronic and thermal Enthalpies -820.346165 Eh
Sum of electronic and thermal Free Energies -820.431023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8283 -1.0367 -1.7054 2.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3851 -130.1869 -132.6225 -0.2765 3.2628 -1.9154

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