GENERAL INFO

Title: 000000984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 1
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: -703.137256654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1663 -2.7871 0.0611 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1169 -114.0487 -107.2121 -27.0219 0.6266 0.2083

JOB |

Energies

Energy Value Units
SCF Done: -703.137258796 Eh
Zero-point correction 0.445449 Eh
Thermal correction to Energy 0.468380 Eh
Thermal correction to Enthalpy 0.469324 Eh
Thermal correction to Gibbs Free Energy 0.389205 Eh
Sum of electronic and zero-point Energies -702.691809 Eh
Sum of electronic and thermal Energies -702.668879 Eh
Sum of electronic and thermal Enthalpies -702.667934 Eh
Sum of electronic and thermal Free Energies -702.748054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1614 -2.7897 0.0111 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3060 -114.2282 -107.2062 -27.4161 0.1025 0.0085

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