GENERAL INFO

Title: 000222514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O
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: -617.489911153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1042 0.8388 0.5452 2.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1692 -87.0435 -94.0336 5.7909 -3.7156 0.0656

JOB |

Energies

Energy Value Units
SCF Done: -617.489851652 Eh
Zero-point correction 0.259598 Eh
Thermal correction to Energy 0.273438 Eh
Thermal correction to Enthalpy 0.274382 Eh
Thermal correction to Gibbs Free Energy 0.219656 Eh
Sum of electronic and zero-point Energies -617.230253 Eh
Sum of electronic and thermal Energies -617.216414 Eh
Sum of electronic and thermal Enthalpies -617.215470 Eh
Sum of electronic and thermal Free Energies -617.270196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 -0.6151 0.5875 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1753 -85.7492 -93.8325 6.5353 4.0153 0.5104

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