GENERAL INFO

Title: 000067148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41506
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: -807.994182711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9687 -1.0837 0.9606 1.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4979 -107.1294 -112.5186 5.6764 2.2741 3.9898

JOB |

Energies

Energy Value Units
SCF Done: -807.994166138 Eh
Zero-point correction 0.303455 Eh
Thermal correction to Energy 0.320345 Eh
Thermal correction to Enthalpy 0.321289 Eh
Thermal correction to Gibbs Free Energy 0.253732 Eh
Sum of electronic and zero-point Energies -807.690711 Eh
Sum of electronic and thermal Energies -807.673821 Eh
Sum of electronic and thermal Enthalpies -807.672877 Eh
Sum of electronic and thermal Free Energies -807.740434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0282 1.2118 0.7135 1.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9430 -108.2808 -110.7798 5.1613 -3.1084 -4.7974

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