GENERAL INFO

Title: 000222144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130150
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: -778.294270438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5525 -0.0919 -1.7302 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2169 -115.4819 -115.5377 -1.1038 7.1390 0.5789

JOB |

Energies

Energy Value Units
SCF Done: -778.294287573 Eh
Zero-point correction 0.451311 Eh
Thermal correction to Energy 0.473733 Eh
Thermal correction to Enthalpy 0.474677 Eh
Thermal correction to Gibbs Free Energy 0.398216 Eh
Sum of electronic and zero-point Energies -777.842976 Eh
Sum of electronic and thermal Energies -777.820555 Eh
Sum of electronic and thermal Enthalpies -777.819611 Eh
Sum of electronic and thermal Free Energies -777.896071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5191 -0.0760 1.7602 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3607 -115.5480 -115.3129 1.0636 7.3627 -0.6782

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