GENERAL INFO

Title: 000061073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45118
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: -621.036244777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0534 0.1946 0.8230 4.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5464 -91.5044 -88.2659 -0.1794 -1.5116 0.5916

JOB |

Energies

Energy Value Units
SCF Done: -621.036186947 Eh
Zero-point correction 0.321790 Eh
Thermal correction to Energy 0.339421 Eh
Thermal correction to Enthalpy 0.340365 Eh
Thermal correction to Gibbs Free Energy 0.276114 Eh
Sum of electronic and zero-point Energies -620.714397 Eh
Sum of electronic and thermal Energies -620.696766 Eh
Sum of electronic and thermal Enthalpies -620.695822 Eh
Sum of electronic and thermal Free Energies -620.760073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0552 -0.1237 0.8307 4.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6443 -91.2240 -88.5746 0.5748 1.6564 -1.1754

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