GENERAL INFO

Title: 000226164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3
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: -881.896507155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0908 0.8152 -3.0308 3.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5116 -103.7247 -115.4593 -2.3844 5.7819 2.3160

JOB |

Energies

Energy Value Units
SCF Done: -881.896517561 Eh
Zero-point correction 0.283414 Eh
Thermal correction to Energy 0.301644 Eh
Thermal correction to Enthalpy 0.302588 Eh
Thermal correction to Gibbs Free Energy 0.234081 Eh
Sum of electronic and zero-point Energies -881.613103 Eh
Sum of electronic and thermal Energies -881.594874 Eh
Sum of electronic and thermal Enthalpies -881.593930 Eh
Sum of electronic and thermal Free Energies -881.662436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0609 -0.5717 -3.0866 3.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0765 -104.1115 -116.4077 -1.7773 -5.5816 -2.3967

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