GENERAL INFO

Title: 000073200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 6
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: -1107.29515529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3909 -0.4623 -0.4220 2.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5847 -140.5947 -136.4854 -10.3910 8.7669 9.8558

JOB |

Energies

Energy Value Units
SCF Done: -1107.29517969 Eh
Zero-point correction 0.295354 Eh
Thermal correction to Energy 0.316088 Eh
Thermal correction to Enthalpy 0.317032 Eh
Thermal correction to Gibbs Free Energy 0.245672 Eh
Sum of electronic and zero-point Energies -1106.999826 Eh
Sum of electronic and thermal Energies -1106.979092 Eh
Sum of electronic and thermal Enthalpies -1106.978148 Eh
Sum of electronic and thermal Free Energies -1107.049508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4063 0.4518 0.3346 2.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5971 -137.9963 -139.4954 8.3466 -10.0337 10.2699

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