GENERAL INFO

Title: 000133561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1029.85595381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5333 8.2221 0.4517 8.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8210 -126.6780 -127.1822 19.6676 -1.3212 0.4307

JOB |

Energies

Energy Value Units
SCF Done: -1029.85596197 Eh
Zero-point correction 0.246519 Eh
Thermal correction to Energy 0.265252 Eh
Thermal correction to Enthalpy 0.266196 Eh
Thermal correction to Gibbs Free Energy 0.198078 Eh
Sum of electronic and zero-point Energies -1029.609443 Eh
Sum of electronic and thermal Energies -1029.590710 Eh
Sum of electronic and thermal Enthalpies -1029.589766 Eh
Sum of electronic and thermal Free Energies -1029.657884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4589 -8.2536 0.2342 8.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7494 -125.9871 -127.2976 20.2093 2.0133 -0.5107

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