GENERAL INFO

Title: 000268666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164245
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: -803.692688261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4182 0.7786 -0.9466 5.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1307 -91.2184 -97.8481 1.9604 -0.4933 4.3227

JOB |

Energies

Energy Value Units
SCF Done: -803.692724740 Eh
Zero-point correction 0.242926 Eh
Thermal correction to Energy 0.258859 Eh
Thermal correction to Enthalpy 0.259803 Eh
Thermal correction to Gibbs Free Energy 0.198588 Eh
Sum of electronic and zero-point Energies -803.449799 Eh
Sum of electronic and thermal Energies -803.433866 Eh
Sum of electronic and thermal Enthalpies -803.432921 Eh
Sum of electronic and thermal Free Energies -803.494136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4603 0.2875 -0.9803 5.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2722 -91.8976 -97.7057 3.8692 -0.0252 4.4214

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