GENERAL INFO

Title: 000239440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.707985634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5856 1.6137 -0.7337 1.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3367 -93.0613 -103.2586 6.6894 -5.1617 5.1461

JOB |

Energies

Energy Value Units
SCF Done: -730.708027912 Eh
Zero-point correction 0.269444 Eh
Thermal correction to Energy 0.285195 Eh
Thermal correction to Enthalpy 0.286139 Eh
Thermal correction to Gibbs Free Energy 0.224464 Eh
Sum of electronic and zero-point Energies -730.438584 Eh
Sum of electronic and thermal Energies -730.422833 Eh
Sum of electronic and thermal Enthalpies -730.421889 Eh
Sum of electronic and thermal Free Energies -730.483564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7898 1.4567 0.8596 1.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0329 -93.5209 -104.4579 -4.8465 -4.4574 -4.9399

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