GENERAL INFO

Title: 000161437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101675
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: -661.493871925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8359 -1.0965 0.3003 2.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2947 -100.7659 -100.2762 0.6497 2.3655 0.7574

JOB |

Energies

Energy Value Units
SCF Done: -661.493854216 Eh
Zero-point correction 0.375851 Eh
Thermal correction to Energy 0.393371 Eh
Thermal correction to Enthalpy 0.394316 Eh
Thermal correction to Gibbs Free Energy 0.332537 Eh
Sum of electronic and zero-point Energies -661.118003 Eh
Sum of electronic and thermal Energies -661.100483 Eh
Sum of electronic and thermal Enthalpies -661.099539 Eh
Sum of electronic and thermal Free Energies -661.161317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8128 -1.1333 -0.3044 2.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5424 -100.8237 -100.3319 -0.6091 2.2741 -0.7275

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