GENERAL INFO

Title: 000143228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75763
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: -621.069112280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4923 0.0644 -0.5633 1.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1087 -97.2253 -85.8512 0.9403 -3.1153 -1.9525

JOB |

Energies

Energy Value Units
SCF Done: -621.069108463 Eh
Zero-point correction 0.323700 Eh
Thermal correction to Energy 0.341082 Eh
Thermal correction to Enthalpy 0.342027 Eh
Thermal correction to Gibbs Free Energy 0.278299 Eh
Sum of electronic and zero-point Energies -620.745408 Eh
Sum of electronic and thermal Energies -620.728026 Eh
Sum of electronic and thermal Enthalpies -620.727082 Eh
Sum of electronic and thermal Free Energies -620.790809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4899 -0.0625 0.5697 1.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1266 -97.2687 -85.7941 -0.9726 3.0787 -1.8168

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