GENERAL INFO

Title: 000255483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O4
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: -803.608655364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0517 -0.9222 4.7875 4.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9929 -89.7987 -105.2602 4.1418 -8.2580 1.9374

JOB |

Energies

Energy Value Units
SCF Done: -803.608677166 Eh
Zero-point correction 0.241909 Eh
Thermal correction to Energy 0.258441 Eh
Thermal correction to Enthalpy 0.259385 Eh
Thermal correction to Gibbs Free Energy 0.197249 Eh
Sum of electronic and zero-point Energies -803.366768 Eh
Sum of electronic and thermal Energies -803.350236 Eh
Sum of electronic and thermal Enthalpies -803.349292 Eh
Sum of electronic and thermal Free Energies -803.411428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0746 1.8915 4.4882 4.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3024 -89.5302 -104.5621 6.4081 6.9453 -3.5703

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