GENERAL INFO

Title: 000193160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116179
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: -952.556062328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4550 5.7898 -0.0006 6.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9405 -122.5498 -116.5600 -1.7700 -0.0014 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -952.556061843 Eh
Zero-point correction 0.215490 Eh
Thermal correction to Energy 0.231780 Eh
Thermal correction to Enthalpy 0.232725 Eh
Thermal correction to Gibbs Free Energy 0.171333 Eh
Sum of electronic and zero-point Energies -952.340572 Eh
Sum of electronic and thermal Energies -952.324281 Eh
Sum of electronic and thermal Enthalpies -952.323337 Eh
Sum of electronic and thermal Free Energies -952.384729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4626 5.7853 0.0006 6.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1316 -122.5200 -116.5600 1.9830 -0.0013 -0.0005

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