GENERAL INFO

Title: 000290058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2
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: -731.825161800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5438 0.8397 0.9266 1.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6714 -97.4871 -100.0302 -0.3180 0.8905 -3.3945

JOB |

Energies

Energy Value Units
SCF Done: -731.825148329 Eh
Zero-point correction 0.292797 Eh
Thermal correction to Energy 0.307760 Eh
Thermal correction to Enthalpy 0.308704 Eh
Thermal correction to Gibbs Free Energy 0.250341 Eh
Sum of electronic and zero-point Energies -731.532351 Eh
Sum of electronic and thermal Energies -731.517389 Eh
Sum of electronic and thermal Enthalpies -731.516444 Eh
Sum of electronic and thermal Free Energies -731.574807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5723 -0.6484 1.0543 1.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5543 -96.2513 -101.2845 -0.4707 -0.5778 2.5946

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