GENERAL INFO

Title: 000119465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92910
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: -1029.84454422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3017 -3.1669 0.1113 3.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3648 -116.0482 -129.3119 3.0726 -2.1332 -0.3661

JOB |

Energies

Energy Value Units
SCF Done: -1029.84454473 Eh
Zero-point correction 0.250127 Eh
Thermal correction to Energy 0.268128 Eh
Thermal correction to Enthalpy 0.269073 Eh
Thermal correction to Gibbs Free Energy 0.203015 Eh
Sum of electronic and zero-point Energies -1029.594418 Eh
Sum of electronic and thermal Energies -1029.576416 Eh
Sum of electronic and thermal Enthalpies -1029.575472 Eh
Sum of electronic and thermal Free Energies -1029.641530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2464 3.2011 0.2117 3.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9561 -115.5889 -129.3665 2.4296 0.6273 0.7396

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