GENERAL INFO

Title: 000041965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27072
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: -703.116634375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4229 -1.8041 0.5636 1.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0605 -108.4494 -108.7081 17.5361 -3.5492 0.9532

JOB |

Energies

Energy Value Units
SCF Done: -703.116557489 Eh
Zero-point correction 0.444836 Eh
Thermal correction to Energy 0.467299 Eh
Thermal correction to Enthalpy 0.468243 Eh
Thermal correction to Gibbs Free Energy 0.388325 Eh
Sum of electronic and zero-point Energies -702.671721 Eh
Sum of electronic and thermal Energies -702.649259 Eh
Sum of electronic and thermal Enthalpies -702.648315 Eh
Sum of electronic and thermal Free Energies -702.728233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4278 1.7642 0.6749 1.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0923 -108.3967 -108.8131 17.1599 4.5881 -0.9222

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