GENERAL INFO

Title: 000108385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86034
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: -621.017436511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2138 -0.6474 2.5882 3.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5251 -89.0546 -100.4529 -6.3341 11.4015 2.9184

JOB |

Energies

Energy Value Units
SCF Done: -621.017343321 Eh
Zero-point correction 0.322248 Eh
Thermal correction to Energy 0.338882 Eh
Thermal correction to Enthalpy 0.339826 Eh
Thermal correction to Gibbs Free Energy 0.277106 Eh
Sum of electronic and zero-point Energies -620.695096 Eh
Sum of electronic and thermal Energies -620.678461 Eh
Sum of electronic and thermal Enthalpies -620.677517 Eh
Sum of electronic and thermal Free Energies -620.740237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1662 -1.0969 -2.4738 3.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1784 -90.5020 -99.5145 8.1042 10.3207 -4.6990

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