GENERAL INFO

Title: 000101679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82548
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: -661.483830021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8045 -1.0391 0.2408 1.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1400 -100.1353 -100.1647 -1.1713 -1.2249 2.8107

JOB |

Energies

Energy Value Units
SCF Done: -661.483831545 Eh
Zero-point correction 0.375836 Eh
Thermal correction to Energy 0.393306 Eh
Thermal correction to Enthalpy 0.394251 Eh
Thermal correction to Gibbs Free Energy 0.331690 Eh
Sum of electronic and zero-point Energies -661.107996 Eh
Sum of electronic and thermal Energies -661.090525 Eh
Sum of electronic and thermal Enthalpies -661.089581 Eh
Sum of electronic and thermal Free Energies -661.152141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7824 1.0550 -0.2434 1.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3265 -99.9653 -100.1841 1.0950 1.1267 2.8049

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