GENERAL INFO

Title: 000271827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O3
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: -848.626906904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0449 1.5212 -1.2530 2.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4088 -115.1306 -112.9337 -0.3367 4.8005 0.8930

JOB |

Energies

Energy Value Units
SCF Done: -848.626853085 Eh
Zero-point correction 0.362648 Eh
Thermal correction to Energy 0.384279 Eh
Thermal correction to Enthalpy 0.385223 Eh
Thermal correction to Gibbs Free Energy 0.309354 Eh
Sum of electronic and zero-point Energies -848.264205 Eh
Sum of electronic and thermal Energies -848.242574 Eh
Sum of electronic and thermal Enthalpies -848.241630 Eh
Sum of electronic and thermal Free Energies -848.317499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0867 1.7435 0.8698 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9596 -115.6306 -112.4643 0.9285 4.6844 -0.7762

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