GENERAL INFO

Title: 000010151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7826
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: -952.587070215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4705 -0.2672 0.0020 3.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6276 -120.1939 -116.6684 -22.8758 0.0015 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -952.587106287 Eh
Zero-point correction 0.213771 Eh
Thermal correction to Energy 0.229551 Eh
Thermal correction to Enthalpy 0.230495 Eh
Thermal correction to Gibbs Free Energy 0.171442 Eh
Sum of electronic and zero-point Energies -952.373335 Eh
Sum of electronic and thermal Energies -952.357555 Eh
Sum of electronic and thermal Enthalpies -952.356611 Eh
Sum of electronic and thermal Free Energies -952.415664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4617 0.3635 0.0018 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3421 -118.9252 -116.6692 -23.4890 -0.0040 -0.0048

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