GENERAL INFO

Title: 000297007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.519088653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9725 -1.8459 3.3832 4.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9449 -112.3760 -98.1580 -5.2209 3.7678 -2.8522

JOB |

Energies

Energy Value Units
SCF Done: -773.519050022 Eh
Zero-point correction 0.360347 Eh
Thermal correction to Energy 0.380247 Eh
Thermal correction to Enthalpy 0.381191 Eh
Thermal correction to Gibbs Free Energy 0.309884 Eh
Sum of electronic and zero-point Energies -773.158704 Eh
Sum of electronic and thermal Energies -773.138803 Eh
Sum of electronic and thermal Enthalpies -773.137859 Eh
Sum of electronic and thermal Free Energies -773.209166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5205 1.5050 3.0054 4.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8239 -105.2200 -108.6252 -1.2874 6.3340 4.8531

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