GENERAL INFO

Title: 000292515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O3
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: -772.558713834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5843 -0.1025 -1.4286 2.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5547 -106.2541 -103.0388 -0.7342 2.5514 2.2515

JOB |

Energies

Energy Value Units
SCF Done: -772.558637984 Eh
Zero-point correction 0.360186 Eh
Thermal correction to Energy 0.377535 Eh
Thermal correction to Enthalpy 0.378479 Eh
Thermal correction to Gibbs Free Energy 0.312406 Eh
Sum of electronic and zero-point Energies -772.198452 Eh
Sum of electronic and thermal Energies -772.181103 Eh
Sum of electronic and thermal Enthalpies -772.180159 Eh
Sum of electronic and thermal Free Energies -772.246232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5446 -1.1597 -0.9120 2.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2641 -102.8329 -106.6001 1.3510 1.6254 1.4524

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