GENERAL INFO

Title: 000279731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O
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: -618.650063747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6198 -0.8209 0.2546 1.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9709 -88.7583 -91.9237 -1.1915 -0.2305 -1.1625

JOB |

Energies

Energy Value Units
SCF Done: -618.650090480 Eh
Zero-point correction 0.281572 Eh
Thermal correction to Energy 0.296246 Eh
Thermal correction to Enthalpy 0.297190 Eh
Thermal correction to Gibbs Free Energy 0.239826 Eh
Sum of electronic and zero-point Energies -618.368518 Eh
Sum of electronic and thermal Energies -618.353844 Eh
Sum of electronic and thermal Enthalpies -618.352900 Eh
Sum of electronic and thermal Free Energies -618.410265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6080 0.8642 0.0758 1.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9565 -88.3810 -92.2886 -1.2945 -0.1211 0.3600

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