GENERAL INFO

Title: 000098037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 O 2
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: -779.478837243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8992 2.7714 -1.0717 3.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6202 -116.3580 -114.4700 24.9925 -9.9990 -4.3065

JOB |

Energies

Energy Value Units
SCF Done: -779.478837143 Eh
Zero-point correction 0.472916 Eh
Thermal correction to Energy 0.497451 Eh
Thermal correction to Enthalpy 0.498395 Eh
Thermal correction to Gibbs Free Energy 0.414563 Eh
Sum of electronic and zero-point Energies -779.005921 Eh
Sum of electronic and thermal Energies -778.981387 Eh
Sum of electronic and thermal Enthalpies -778.980442 Eh
Sum of electronic and thermal Free Energies -779.064275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8958 2.7511 1.1255 3.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5620 -116.6457 -114.3067 -24.8224 -10.4915 4.2371

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