GENERAL INFO

Title: 000297702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2
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: -697.357841968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2402 4.5660 2.2630 5.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6922 -95.3915 -103.2422 4.8215 1.2499 -3.5846

JOB |

Energies

Energy Value Units
SCF Done: -697.357789421 Eh
Zero-point correction 0.348814 Eh
Thermal correction to Energy 0.368896 Eh
Thermal correction to Enthalpy 0.369840 Eh
Thermal correction to Gibbs Free Energy 0.296923 Eh
Sum of electronic and zero-point Energies -697.008976 Eh
Sum of electronic and thermal Energies -696.988894 Eh
Sum of electronic and thermal Enthalpies -696.987949 Eh
Sum of electronic and thermal Free Energies -697.060867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6887 4.6837 2.2574 5.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8632 -94.4374 -103.3548 4.5553 1.6271 -3.6079

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