GENERAL INFO

Title: 000046160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31423
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: -621.070349739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3565 0.6791 -0.7919 1.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1371 -85.0366 -95.1515 -3.9579 4.5377 -4.2187

JOB |

Energies

Energy Value Units
SCF Done: -621.070290263 Eh
Zero-point correction 0.323683 Eh
Thermal correction to Energy 0.341391 Eh
Thermal correction to Enthalpy 0.342335 Eh
Thermal correction to Gibbs Free Energy 0.273927 Eh
Sum of electronic and zero-point Energies -620.746607 Eh
Sum of electronic and thermal Energies -620.728899 Eh
Sum of electronic and thermal Enthalpies -620.727955 Eh
Sum of electronic and thermal Free Energies -620.796363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3527 0.8304 0.6398 1.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6101 -83.7368 -96.4297 4.9211 3.7345 1.9938

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