GENERAL INFO

Title: 000112162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.501018276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7603 -0.9061 -0.4857 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7882 -102.9523 -99.6392 -4.9816 -2.5758 -0.3176

JOB |

Energies

Energy Value Units
SCF Done: -661.501069796 Eh
Zero-point correction 0.380418 Eh
Thermal correction to Energy 0.396173 Eh
Thermal correction to Enthalpy 0.397117 Eh
Thermal correction to Gibbs Free Energy 0.338948 Eh
Sum of electronic and zero-point Energies -661.120651 Eh
Sum of electronic and thermal Energies -661.104897 Eh
Sum of electronic and thermal Enthalpies -661.103952 Eh
Sum of electronic and thermal Free Energies -661.162122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7570 0.8608 0.5724 2.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7350 -102.8622 -99.7306 4.6689 3.0503 -0.6381

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