GENERAL INFO

Title: 000184978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 5
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: -1032.19226146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2143 -2.9028 -1.4763 3.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7649 -116.2994 -127.6430 -0.2458 -6.5821 -2.2633

JOB |

Energies

Energy Value Units
SCF Done: -1032.19226304 Eh
Zero-point correction 0.294039 Eh
Thermal correction to Energy 0.313235 Eh
Thermal correction to Enthalpy 0.314179 Eh
Thermal correction to Gibbs Free Energy 0.246793 Eh
Sum of electronic and zero-point Energies -1031.898224 Eh
Sum of electronic and thermal Energies -1031.879028 Eh
Sum of electronic and thermal Enthalpies -1031.878084 Eh
Sum of electronic and thermal Free Energies -1031.945470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2163 -2.8940 1.4906 3.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7808 -116.5326 -127.6319 0.0938 -6.6018 2.2255

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