GENERAL INFO

Title: 000240473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O5
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: -994.122782202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0337 -6.5548 -0.7687 6.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7101 -114.9135 -124.5860 -8.3881 5.2225 0.8002

JOB |

Energies

Energy Value Units
SCF Done: -994.122734715 Eh
Zero-point correction 0.284768 Eh
Thermal correction to Energy 0.305326 Eh
Thermal correction to Enthalpy 0.306271 Eh
Thermal correction to Gibbs Free Energy 0.234841 Eh
Sum of electronic and zero-point Energies -993.837966 Eh
Sum of electronic and thermal Energies -993.817408 Eh
Sum of electronic and thermal Enthalpies -993.816464 Eh
Sum of electronic and thermal Free Energies -993.887894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7837 -6.5689 1.1678 6.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8290 -116.3515 -123.9196 -5.9555 8.6564 -1.1313

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