GENERAL INFO

Title: 000249941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152932
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: -774.699296579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1819 0.2678 0.7461 2.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4232 -107.4997 -114.4278 -9.3471 -6.4017 -2.1710

JOB |

Energies

Energy Value Units
SCF Done: -774.699275389 Eh
Zero-point correction 0.384242 Eh
Thermal correction to Energy 0.404979 Eh
Thermal correction to Enthalpy 0.405923 Eh
Thermal correction to Gibbs Free Energy 0.334002 Eh
Sum of electronic and zero-point Energies -774.315033 Eh
Sum of electronic and thermal Energies -774.294296 Eh
Sum of electronic and thermal Enthalpies -774.293352 Eh
Sum of electronic and thermal Free Energies -774.365273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1937 -0.3595 -0.6684 2.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0478 -108.1997 -113.9247 9.7703 5.9436 -2.3133

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