GENERAL INFO

Title: 000246129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.777717649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3342 -0.0229 -0.3682 1.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5076 -93.2654 -100.4013 1.1563 -1.9756 5.6352

JOB |

Energies

Energy Value Units
SCF Done: -693.777688292 Eh
Zero-point correction 0.284161 Eh
Thermal correction to Energy 0.300079 Eh
Thermal correction to Enthalpy 0.301024 Eh
Thermal correction to Gibbs Free Energy 0.238480 Eh
Sum of electronic and zero-point Energies -693.493527 Eh
Sum of electronic and thermal Energies -693.477609 Eh
Sum of electronic and thermal Enthalpies -693.476665 Eh
Sum of electronic and thermal Free Energies -693.539208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3300 0.0247 0.3834 1.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2044 -92.9988 -100.5950 -1.1426 2.2537 5.4590

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