GENERAL INFO

Title: 000296952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189337
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: -727.319952486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3155 1.7437 1.7661 2.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3428 -82.6351 -97.1802 -5.4396 -6.8396 -3.2013

JOB |

Energies

Energy Value Units
SCF Done: -727.319980109 Eh
Zero-point correction 0.216889 Eh
Thermal correction to Energy 0.231437 Eh
Thermal correction to Enthalpy 0.232382 Eh
Thermal correction to Gibbs Free Energy 0.174993 Eh
Sum of electronic and zero-point Energies -727.103091 Eh
Sum of electronic and thermal Energies -727.088543 Eh
Sum of electronic and thermal Enthalpies -727.087598 Eh
Sum of electronic and thermal Free Energies -727.144987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2595 -1.7775 1.7414 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8511 -82.5106 -97.9162 -5.2597 5.7409 3.7731

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