GENERAL INFO

Title: 000127567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 3
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: -881.972777351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 5.5078 1.7533 5.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0339 -120.8324 -120.8511 -3.5117 -2.9252 0.3049

JOB |

Energies

Energy Value Units
SCF Done: -881.972777946 Eh
Zero-point correction 0.286415 Eh
Thermal correction to Energy 0.303311 Eh
Thermal correction to Enthalpy 0.304255 Eh
Thermal correction to Gibbs Free Energy 0.242061 Eh
Sum of electronic and zero-point Energies -881.686363 Eh
Sum of electronic and thermal Energies -881.669467 Eh
Sum of electronic and thermal Enthalpies -881.668522 Eh
Sum of electronic and thermal Free Energies -881.730717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0740 -5.5435 -1.6378 5.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0473 -121.5804 -120.9716 3.1188 2.2821 0.0773

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