GENERAL INFO

Title: 000041633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27289
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: -807.973857560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6869 3.3122 1.4124 4.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8333 -109.3208 -113.0541 -4.4196 -2.0426 -3.2375

JOB |

Energies

Energy Value Units
SCF Done: -807.973730577 Eh
Zero-point correction 0.300719 Eh
Thermal correction to Energy 0.318890 Eh
Thermal correction to Enthalpy 0.319834 Eh
Thermal correction to Gibbs Free Energy 0.252068 Eh
Sum of electronic and zero-point Energies -807.673012 Eh
Sum of electronic and thermal Energies -807.654841 Eh
Sum of electronic and thermal Enthalpies -807.653896 Eh
Sum of electronic and thermal Free Energies -807.721663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7437 -3.4925 0.6741 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3152 -110.8254 -111.5871 -4.6644 0.9512 2.8244

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