GENERAL INFO

Title: 000243010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O2
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: -774.641222312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 3.6824 -0.0029 3.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3848 -126.3345 -105.3960 0.0150 -4.9211 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -774.641254386 Eh
Zero-point correction 0.387984 Eh
Thermal correction to Energy 0.407031 Eh
Thermal correction to Enthalpy 0.407975 Eh
Thermal correction to Gibbs Free Energy 0.340285 Eh
Sum of electronic and zero-point Energies -774.253270 Eh
Sum of electronic and thermal Energies -774.234224 Eh
Sum of electronic and thermal Enthalpies -774.233280 Eh
Sum of electronic and thermal Free Energies -774.300970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -3.6821 0.0007 3.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8129 -126.1577 -104.9689 0.0014 4.4936 0.0034

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