GENERAL INFO

Title: 000262390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O5
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: -1032.19354617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8491 3.3155 -1.9050 4.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0185 -126.8796 -125.4612 7.6205 -5.3058 8.4841

JOB |

Energies

Energy Value Units
SCF Done: -1032.19353640 Eh
Zero-point correction 0.291326 Eh
Thermal correction to Energy 0.311302 Eh
Thermal correction to Enthalpy 0.312246 Eh
Thermal correction to Gibbs Free Energy 0.243522 Eh
Sum of electronic and zero-point Energies -1031.902210 Eh
Sum of electronic and thermal Energies -1031.882234 Eh
Sum of electronic and thermal Enthalpies -1031.881290 Eh
Sum of electronic and thermal Free Energies -1031.950014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8124 -3.2932 -1.9778 4.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9840 -126.3986 -125.6820 7.2560 5.5022 -8.3438

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