GENERAL INFO

Title: 000246616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151592
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: -881.950203813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4539 0.9502 5.1060 5.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1298 -103.1107 -123.0471 -2.7526 4.1895 -0.6870

JOB |

Energies

Energy Value Units
SCF Done: -881.950216722 Eh
Zero-point correction 0.282285 Eh
Thermal correction to Energy 0.301613 Eh
Thermal correction to Enthalpy 0.302558 Eh
Thermal correction to Gibbs Free Energy 0.232875 Eh
Sum of electronic and zero-point Energies -881.667932 Eh
Sum of electronic and thermal Energies -881.648603 Eh
Sum of electronic and thermal Enthalpies -881.647659 Eh
Sum of electronic and thermal Free Energies -881.717342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5276 2.5624 4.5096 5.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7797 -106.1524 -121.1203 -0.4963 5.0318 -6.7488

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