GENERAL INFO

Title: 000179543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110032
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: -1032.19893698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3011 -6.0870 0.0037 6.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5955 -128.7048 -130.2795 -11.6763 -0.4896 -4.9099

JOB |

Energies

Energy Value Units
SCF Done: -1032.19894008 Eh
Zero-point correction 0.290170 Eh
Thermal correction to Energy 0.310814 Eh
Thermal correction to Enthalpy 0.311758 Eh
Thermal correction to Gibbs Free Energy 0.239487 Eh
Sum of electronic and zero-point Energies -1031.908770 Eh
Sum of electronic and thermal Energies -1031.888126 Eh
Sum of electronic and thermal Enthalpies -1031.887182 Eh
Sum of electronic and thermal Free Energies -1031.959453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 -6.0880 0.2789 6.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9108 -126.5405 -130.4253 12.3813 -3.0528 3.3082

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