GENERAL INFO

Title: 000235950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O
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: -700.723637590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3847 0.6703 0.3876 2.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7622 -100.4182 -106.1921 4.3179 1.4315 0.4331

JOB |

Energies

Energy Value Units
SCF Done: -700.723542649 Eh
Zero-point correction 0.399335 Eh
Thermal correction to Energy 0.419929 Eh
Thermal correction to Enthalpy 0.420874 Eh
Thermal correction to Gibbs Free Energy 0.349313 Eh
Sum of electronic and zero-point Energies -700.324208 Eh
Sum of electronic and thermal Energies -700.303613 Eh
Sum of electronic and thermal Enthalpies -700.302669 Eh
Sum of electronic and thermal Free Energies -700.374230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3517 -0.7398 -0.4540 2.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1246 -100.2083 -106.0632 -4.0561 -1.7588 1.1416

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