GENERAL INFO

Title: 000237908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144228
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: -778.289801837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5613 -0.5730 -1.4633 2.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2321 -114.2887 -116.1459 0.5439 5.2787 1.9700

JOB |

Energies

Energy Value Units
SCF Done: -778.289737694 Eh
Zero-point correction 0.451094 Eh
Thermal correction to Energy 0.473748 Eh
Thermal correction to Enthalpy 0.474692 Eh
Thermal correction to Gibbs Free Energy 0.396958 Eh
Sum of electronic and zero-point Energies -777.838644 Eh
Sum of electronic and thermal Energies -777.815990 Eh
Sum of electronic and thermal Enthalpies -777.815046 Eh
Sum of electronic and thermal Free Energies -777.892779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5654 -0.6027 -1.4478 2.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1895 -116.4959 -113.8273 -3.9788 -4.1728 -0.9265

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