GENERAL INFO

Title: 000293215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190732
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: -727.289997135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1665 2.9232 1.6854 5.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5544 -92.0882 -95.4115 -2.7865 -7.2731 -4.3740

JOB |

Energies

Energy Value Units
SCF Done: -727.290027345 Eh
Zero-point correction 0.216305 Eh
Thermal correction to Energy 0.230832 Eh
Thermal correction to Enthalpy 0.231776 Eh
Thermal correction to Gibbs Free Energy 0.175046 Eh
Sum of electronic and zero-point Energies -727.073722 Eh
Sum of electronic and thermal Energies -727.059195 Eh
Sum of electronic and thermal Enthalpies -727.058251 Eh
Sum of electronic and thermal Free Energies -727.114982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1170 2.7653 2.0368 5.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1026 -91.4178 -96.8304 -1.9225 -7.4565 -4.3181

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