GENERAL INFO

Title: 000119396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -952.580897554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5614 -3.5233 0.0010 5.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4819 -121.7726 -116.8114 6.7967 -0.0110 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -952.580938736 Eh
Zero-point correction 0.215107 Eh
Thermal correction to Energy 0.231034 Eh
Thermal correction to Enthalpy 0.231978 Eh
Thermal correction to Gibbs Free Energy 0.171055 Eh
Sum of electronic and zero-point Energies -952.365832 Eh
Sum of electronic and thermal Energies -952.349905 Eh
Sum of electronic and thermal Enthalpies -952.348960 Eh
Sum of electronic and thermal Free Energies -952.409883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5046 -3.5956 -0.0021 5.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3346 -121.2184 -116.8120 -7.7892 -0.0120 -0.0115

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