GENERAL INFO

Title: 000224986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130548
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: -727.327092627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2805 -1.3029 0.7427 2.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4901 -103.1449 -97.6608 -0.1142 -6.9973 2.4498

JOB |

Energies

Energy Value Units
SCF Done: -727.327102533 Eh
Zero-point correction 0.215526 Eh
Thermal correction to Energy 0.230364 Eh
Thermal correction to Enthalpy 0.231309 Eh
Thermal correction to Gibbs Free Energy 0.172448 Eh
Sum of electronic and zero-point Energies -727.111576 Eh
Sum of electronic and thermal Energies -727.096738 Eh
Sum of electronic and thermal Enthalpies -727.095794 Eh
Sum of electronic and thermal Free Energies -727.154654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2527 -1.3122 -0.8079 2.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6235 -102.9599 -98.0351 1.0880 -6.5627 -2.7492

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