GENERAL INFO

Title: 000236302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136504
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: -697.372083529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3669 -1.4525 -0.3275 2.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6436 -98.1887 -101.9625 0.7000 -0.6708 1.5347

JOB |

Energies

Energy Value Units
SCF Done: -697.372031948 Eh
Zero-point correction 0.353142 Eh
Thermal correction to Energy 0.370076 Eh
Thermal correction to Enthalpy 0.371021 Eh
Thermal correction to Gibbs Free Energy 0.309337 Eh
Sum of electronic and zero-point Energies -697.018890 Eh
Sum of electronic and thermal Energies -697.001955 Eh
Sum of electronic and thermal Enthalpies -697.001011 Eh
Sum of electronic and thermal Free Energies -697.062695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3578 1.4301 0.4642 2.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0625 -98.4587 -101.7080 -0.9296 0.8171 1.7652

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