GENERAL INFO

Title: 000271652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171865
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: -881.924919075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7066 4.0402 -0.8546 4.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8695 -118.1908 -116.6480 -4.3430 8.4532 2.6466

JOB |

Energies

Energy Value Units
SCF Done: -881.924959956 Eh
Zero-point correction 0.283936 Eh
Thermal correction to Energy 0.302476 Eh
Thermal correction to Enthalpy 0.303420 Eh
Thermal correction to Gibbs Free Energy 0.234663 Eh
Sum of electronic and zero-point Energies -881.641024 Eh
Sum of electronic and thermal Energies -881.622484 Eh
Sum of electronic and thermal Enthalpies -881.621540 Eh
Sum of electronic and thermal Free Energies -881.690297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6286 -2.9660 2.9451 4.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8911 -116.0248 -120.7515 0.8532 -8.3449 2.2248

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