GENERAL INFO

Title: 000084426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -699.571940399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3607 1.1730 -0.3036 1.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5241 -99.1615 -107.7586 -8.2693 4.6261 -4.4043

JOB |

Energies

Energy Value Units
SCF Done: -699.571910398 Eh
Zero-point correction 0.379475 Eh
Thermal correction to Energy 0.399821 Eh
Thermal correction to Enthalpy 0.400766 Eh
Thermal correction to Gibbs Free Energy 0.326689 Eh
Sum of electronic and zero-point Energies -699.192436 Eh
Sum of electronic and thermal Energies -699.172089 Eh
Sum of electronic and thermal Enthalpies -699.171145 Eh
Sum of electronic and thermal Free Energies -699.245221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3666 -1.1514 -0.3721 1.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7799 -99.5620 -107.2363 -8.2266 -5.1700 4.8909

Report data Creative Commons License
This HTML file Creative Commons License