GENERAL INFO

Title: 000242061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146321
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: -957.047753448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0568 -2.1474 -1.0742 3.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9235 -125.9176 -118.8029 -9.7926 -2.3089 -5.2772

JOB |

Energies

Energy Value Units
SCF Done: -957.047732625 Eh
Zero-point correction 0.288303 Eh
Thermal correction to Energy 0.307305 Eh
Thermal correction to Enthalpy 0.308249 Eh
Thermal correction to Gibbs Free Energy 0.239822 Eh
Sum of electronic and zero-point Energies -956.759430 Eh
Sum of electronic and thermal Energies -956.740428 Eh
Sum of electronic and thermal Enthalpies -956.739484 Eh
Sum of electronic and thermal Free Energies -956.807911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0975 -2.2047 -0.8591 3.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6888 -126.8921 -117.4341 8.8890 5.7877 -3.8830

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