GENERAL INFO

Title: 000002483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -953.734383092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8491 4.8844 -3.2666 6.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4069 -116.2941 -119.9667 -14.8956 10.0633 -3.4074

JOB |

Energies

Energy Value Units
SCF Done: -953.734396739 Eh
Zero-point correction 0.234782 Eh
Thermal correction to Energy 0.252330 Eh
Thermal correction to Enthalpy 0.253274 Eh
Thermal correction to Gibbs Free Energy 0.188267 Eh
Sum of electronic and zero-point Energies -953.499615 Eh
Sum of electronic and thermal Energies -953.482067 Eh
Sum of electronic and thermal Enthalpies -953.481123 Eh
Sum of electronic and thermal Free Energies -953.546130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0292 -5.7851 -0.0118 6.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4049 -114.8796 -121.9837 16.9661 0.1862 0.1338

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