GENERAL INFO

Title: 000023741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15990
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: -703.100337256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3114 1.4924 -0.1734 2.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5846 -109.8887 -106.5428 15.4946 -1.6229 1.8046

JOB |

Energies

Energy Value Units
SCF Done: -703.100186365 Eh
Zero-point correction 0.445655 Eh
Thermal correction to Energy 0.467473 Eh
Thermal correction to Enthalpy 0.468418 Eh
Thermal correction to Gibbs Free Energy 0.390524 Eh
Sum of electronic and zero-point Energies -702.654532 Eh
Sum of electronic and thermal Energies -702.632713 Eh
Sum of electronic and thermal Enthalpies -702.631769 Eh
Sum of electronic and thermal Free Energies -702.709663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3121 1.5015 -0.0073 2.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1841 -110.2558 -106.1760 15.7597 0.0222 1.4338

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