GENERAL INFO

Title: 000293250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O6
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: -1107.33387260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1034 -3.3021 -3.1024 4.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7411 -129.0309 -134.9392 5.9271 8.7857 -0.8330

JOB |

Energies

Energy Value Units
SCF Done: -1107.33386993 Eh
Zero-point correction 0.293734 Eh
Thermal correction to Energy 0.316383 Eh
Thermal correction to Enthalpy 0.317327 Eh
Thermal correction to Gibbs Free Energy 0.240823 Eh
Sum of electronic and zero-point Energies -1107.040136 Eh
Sum of electronic and thermal Energies -1107.017487 Eh
Sum of electronic and thermal Enthalpies -1107.016543 Eh
Sum of electronic and thermal Free Energies -1107.093047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 -4.1653 -1.7758 4.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0673 -135.7962 -129.3790 -8.9823 -3.5340 1.6970

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