GENERAL INFO

Title: 000150600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1030.99482920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0125 4.9343 -0.1238 5.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6294 -134.8650 -128.5337 -4.8010 -2.7953 -1.0123

JOB |

Energies

Energy Value Units
SCF Done: -1030.99483279 Eh
Zero-point correction 0.268959 Eh
Thermal correction to Energy 0.288102 Eh
Thermal correction to Enthalpy 0.289046 Eh
Thermal correction to Gibbs Free Energy 0.220927 Eh
Sum of electronic and zero-point Energies -1030.725874 Eh
Sum of electronic and thermal Energies -1030.706731 Eh
Sum of electronic and thermal Enthalpies -1030.705787 Eh
Sum of electronic and thermal Free Energies -1030.773906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9573 -4.9548 0.3764 5.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2364 -135.5485 -128.2640 4.2731 3.7880 -1.0013

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