GENERAL INFO

Title: 000244612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.007192888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0987 -0.1264 0.3564 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0912 -94.8289 -97.2487 -0.0586 -2.4158 1.1054

JOB |

Energies

Energy Value Units
SCF Done: -695.007197315 Eh
Zero-point correction 0.308428 Eh
Thermal correction to Energy 0.324327 Eh
Thermal correction to Enthalpy 0.325271 Eh
Thermal correction to Gibbs Free Energy 0.263958 Eh
Sum of electronic and zero-point Energies -694.698769 Eh
Sum of electronic and thermal Energies -694.682871 Eh
Sum of electronic and thermal Enthalpies -694.681927 Eh
Sum of electronic and thermal Free Energies -694.743240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0956 -0.1437 0.3754 3.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2366 -94.8599 -97.2571 -0.0601 -2.4074 1.1494

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