GENERAL INFO

Title: 000228447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142332
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: -697.376419958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1265 -5.1555 0.6361 6.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1957 -114.8044 -97.7709 -7.9780 3.0336 1.9503

JOB |

Energies

Energy Value Units
SCF Done: -697.376228263 Eh
Zero-point correction 0.350620 Eh
Thermal correction to Energy 0.368262 Eh
Thermal correction to Enthalpy 0.369206 Eh
Thermal correction to Gibbs Free Energy 0.304872 Eh
Sum of electronic and zero-point Energies -697.025608 Eh
Sum of electronic and thermal Energies -697.007966 Eh
Sum of electronic and thermal Enthalpies -697.007022 Eh
Sum of electronic and thermal Free Energies -697.071356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1409 -5.1855 0.0465 6.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3339 -115.1205 -97.4293 -8.2868 2.0819 -0.0111

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