GENERAL INFO

Title: 000096201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 2
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: -807.977758873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2979 -1.8841 -0.3299 1.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0968 -117.1352 -104.6511 -1.0409 19.4796 -0.2159

JOB |

Energies

Energy Value Units
SCF Done: -807.977640495 Eh
Zero-point correction 0.303995 Eh
Thermal correction to Energy 0.320737 Eh
Thermal correction to Enthalpy 0.321681 Eh
Thermal correction to Gibbs Free Energy 0.259096 Eh
Sum of electronic and zero-point Energies -807.673645 Eh
Sum of electronic and thermal Energies -807.656903 Eh
Sum of electronic and thermal Enthalpies -807.655959 Eh
Sum of electronic and thermal Free Energies -807.718544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3194 1.9014 0.1756 1.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0861 -117.1507 -106.7645 -1.1052 -19.1237 1.1789

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