GENERAL INFO

Title: 000086563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 1
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: -621.063585899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5746 1.0413 -0.6167 1.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7269 -89.1863 -85.8649 -5.7233 2.4523 -3.8206

JOB |

Energies

Energy Value Units
SCF Done: -621.063591836 Eh
Zero-point correction 0.324238 Eh
Thermal correction to Energy 0.341434 Eh
Thermal correction to Enthalpy 0.342378 Eh
Thermal correction to Gibbs Free Energy 0.277647 Eh
Sum of electronic and zero-point Energies -620.739354 Eh
Sum of electronic and thermal Energies -620.722158 Eh
Sum of electronic and thermal Enthalpies -620.721213 Eh
Sum of electronic and thermal Free Energies -620.785945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5570 -1.0568 0.6065 1.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7664 -88.8316 -85.9437 5.8004 -2.2613 -3.9933

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