GENERAL INFO

Title: 000006608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3506
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: -621.024824235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4292 0.4763 3.0399 3.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5756 -93.1841 -94.6667 -1.5563 -10.6224 1.0139

JOB |

Energies

Energy Value Units
SCF Done: -621.024793602 Eh
Zero-point correction 0.322294 Eh
Thermal correction to Energy 0.339486 Eh
Thermal correction to Enthalpy 0.340430 Eh
Thermal correction to Gibbs Free Energy 0.277667 Eh
Sum of electronic and zero-point Energies -620.702500 Eh
Sum of electronic and thermal Energies -620.685307 Eh
Sum of electronic and thermal Enthalpies -620.684363 Eh
Sum of electronic and thermal Free Energies -620.747127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4256 -0.4608 -3.0451 3.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8191 -93.1838 -94.7290 1.7238 10.7706 0.9781

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