GENERAL INFO

Title: 000225592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O2
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: -778.310903975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0643 0.6337 -1.6782 1.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4984 -105.6824 -120.5960 -1.2940 1.5543 0.4704

JOB |

Energies

Energy Value Units
SCF Done: -778.310910098 Eh
Zero-point correction 0.450079 Eh
Thermal correction to Energy 0.474283 Eh
Thermal correction to Enthalpy 0.475228 Eh
Thermal correction to Gibbs Free Energy 0.392279 Eh
Sum of electronic and zero-point Energies -777.860832 Eh
Sum of electronic and thermal Energies -777.836627 Eh
Sum of electronic and thermal Enthalpies -777.835683 Eh
Sum of electronic and thermal Free Energies -777.918631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0686 0.6168 -1.6843 1.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4786 -105.7278 -120.6065 -1.3448 1.5812 0.3843

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