GENERAL INFO

Title: 000238952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O3
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: -727.298659305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4064 -4.4296 0.1625 5.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3450 -96.6777 -96.9394 23.3537 -1.6505 0.1753

JOB |

Energies

Energy Value Units
SCF Done: -727.298646069 Eh
Zero-point correction 0.214749 Eh
Thermal correction to Energy 0.228665 Eh
Thermal correction to Enthalpy 0.229609 Eh
Thermal correction to Gibbs Free Energy 0.173611 Eh
Sum of electronic and zero-point Energies -727.083897 Eh
Sum of electronic and thermal Energies -727.069982 Eh
Sum of electronic and thermal Enthalpies -727.069037 Eh
Sum of electronic and thermal Free Energies -727.125035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1937 -4.5416 0.0058 5.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2985 -99.0117 -96.9391 -22.9551 0.0037 0.0105

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