GENERAL INFO

Title: 000245161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O3
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: -726.121464688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4676 -3.2760 2.9744 4.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3942 -97.4744 -86.7175 -2.2049 -1.7255 -1.0350

JOB |

Energies

Energy Value Units
SCF Done: -726.121426440 Eh
Zero-point correction 0.194085 Eh
Thermal correction to Energy 0.207647 Eh
Thermal correction to Enthalpy 0.208591 Eh
Thermal correction to Gibbs Free Energy 0.153292 Eh
Sum of electronic and zero-point Energies -725.927342 Eh
Sum of electronic and thermal Energies -725.913780 Eh
Sum of electronic and thermal Enthalpies -725.912835 Eh
Sum of electronic and thermal Free Energies -725.968135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7942 -4.3003 0.8201 4.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3789 -93.8948 -90.6054 -2.5055 -0.6954 -5.5818

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