GENERAL INFO

Title: 000181549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106091
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: -703.119717494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0922 0.7008 1.8392 1.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1395 -113.1219 -105.4447 -4.6856 -20.0213 -1.1537

JOB |

Energies

Energy Value Units
SCF Done: -703.119610590 Eh
Zero-point correction 0.444273 Eh
Thermal correction to Energy 0.466997 Eh
Thermal correction to Enthalpy 0.467941 Eh
Thermal correction to Gibbs Free Energy 0.387365 Eh
Sum of electronic and zero-point Energies -702.675337 Eh
Sum of electronic and thermal Energies -702.652614 Eh
Sum of electronic and thermal Enthalpies -702.651669 Eh
Sum of electronic and thermal Free Energies -702.732246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0956 1.0043 -1.6924 1.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0556 -113.3318 -105.3063 8.1371 -19.1234 -0.1469

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