GENERAL INFO

Title: 000277459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173647
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: -697.400248257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6444 -3.9380 1.1252 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9921 -104.4273 -106.9036 -1.8244 12.0463 -2.3768

JOB |

Energies

Energy Value Units
SCF Done: -697.400234331 Eh
Zero-point correction 0.349327 Eh
Thermal correction to Energy 0.368037 Eh
Thermal correction to Enthalpy 0.368981 Eh
Thermal correction to Gibbs Free Energy 0.302212 Eh
Sum of electronic and zero-point Energies -697.050907 Eh
Sum of electronic and thermal Energies -697.032198 Eh
Sum of electronic and thermal Enthalpies -697.031254 Eh
Sum of electronic and thermal Free Energies -697.098022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7271 0.9106 3.9789 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3955 -106.5633 -105.0018 12.4338 2.2372 1.8954

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