GENERAL INFO

Title: 000273523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O8
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: -1256.46763422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1777 3.1346 5.0427 6.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6336 -153.0381 -146.5445 27.5439 -15.2490 -9.9412

JOB |

Energies

Energy Value Units
SCF Done: -1256.46765992 Eh
Zero-point correction 0.282547 Eh
Thermal correction to Energy 0.304491 Eh
Thermal correction to Enthalpy 0.305435 Eh
Thermal correction to Gibbs Free Energy 0.228774 Eh
Sum of electronic and zero-point Energies -1256.185113 Eh
Sum of electronic and thermal Energies -1256.163169 Eh
Sum of electronic and thermal Enthalpies -1256.162225 Eh
Sum of electronic and thermal Free Energies -1256.238886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1186 -2.8660 5.2128 6.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8485 -152.6802 -148.0075 28.1755 13.8895 10.1806

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