GENERAL INFO

Title: 000135476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 4
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: -957.058533780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9173 0.0605 -0.2861 2.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5697 -120.2582 -124.4352 5.7697 0.9585 2.6478

JOB |

Energies

Energy Value Units
SCF Done: -957.058549572 Eh
Zero-point correction 0.287967 Eh
Thermal correction to Energy 0.307392 Eh
Thermal correction to Enthalpy 0.308336 Eh
Thermal correction to Gibbs Free Energy 0.238361 Eh
Sum of electronic and zero-point Energies -956.770582 Eh
Sum of electronic and thermal Energies -956.751158 Eh
Sum of electronic and thermal Enthalpies -956.750213 Eh
Sum of electronic and thermal Free Energies -956.820189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9090 0.2206 -0.2905 2.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5876 -125.3089 -118.6034 3.9032 7.3483 1.8432

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