GENERAL INFO

Title: 000257997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.104373068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 -0.4124 -3.5414 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5714 -109.5038 -122.6671 -0.0439 0.0407 5.5467

JOB |

Energies

Energy Value Units
SCF Done: -957.104362461 Eh
Zero-point correction 0.287998 Eh
Thermal correction to Energy 0.307175 Eh
Thermal correction to Enthalpy 0.308119 Eh
Thermal correction to Gibbs Free Energy 0.237582 Eh
Sum of electronic and zero-point Energies -956.816364 Eh
Sum of electronic and thermal Energies -956.797187 Eh
Sum of electronic and thermal Enthalpies -956.796243 Eh
Sum of electronic and thermal Free Energies -956.866780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 0.3258 -3.5505 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5701 -109.8394 -122.5017 -0.0437 -0.0381 -5.5484

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