GENERAL INFO

Title: 000055223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34308
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: -953.721818683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9896 -5.9515 -0.0097 8.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4042 -115.2584 -119.0233 7.4837 2.1639 -0.1075

JOB |

Energies

Energy Value Units
SCF Done: -953.721772125 Eh
Zero-point correction 0.235742 Eh
Thermal correction to Energy 0.253576 Eh
Thermal correction to Enthalpy 0.254521 Eh
Thermal correction to Gibbs Free Energy 0.188168 Eh
Sum of electronic and zero-point Energies -953.486031 Eh
Sum of electronic and thermal Energies -953.468196 Eh
Sum of electronic and thermal Enthalpies -953.467252 Eh
Sum of electronic and thermal Free Energies -953.533604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6852 -6.2431 -0.0287 8.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6114 -114.9882 -119.0900 -5.1321 0.1631 -0.0254

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