GENERAL INFO

Title: 000248128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O5
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: -1033.39150243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0509 1.8303 -0.5996 1.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4142 -135.0591 -127.8320 -10.0264 -31.3039 3.1936

JOB |

Energies

Energy Value Units
SCF Done: -1033.39151769 Eh
Zero-point correction 0.315219 Eh
Thermal correction to Energy 0.336272 Eh
Thermal correction to Enthalpy 0.337216 Eh
Thermal correction to Gibbs Free Energy 0.262718 Eh
Sum of electronic and zero-point Energies -1033.076298 Eh
Sum of electronic and thermal Energies -1033.055246 Eh
Sum of electronic and thermal Enthalpies -1033.054302 Eh
Sum of electronic and thermal Free Energies -1033.128800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 -1.9261 -0.0175 1.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8649 -136.3702 -127.1962 -0.1645 32.9657 0.0525

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