GENERAL INFO

Title: 000097143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1030.98761464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7491 3.6924 2.9439 6.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9562 -133.3949 -124.8133 -13.5125 -8.6959 -5.4154

JOB |

Energies

Energy Value Units
SCF Done: -1030.98756759 Eh
Zero-point correction 0.269217 Eh
Thermal correction to Energy 0.288952 Eh
Thermal correction to Enthalpy 0.289896 Eh
Thermal correction to Gibbs Free Energy 0.220352 Eh
Sum of electronic and zero-point Energies -1030.718351 Eh
Sum of electronic and thermal Energies -1030.698616 Eh
Sum of electronic and thermal Enthalpies -1030.697672 Eh
Sum of electronic and thermal Free Energies -1030.767215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9031 -4.5231 -0.5968 6.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0836 -132.7145 -123.8606 -16.6591 -4.0046 -4.4820

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