GENERAL INFO

Title: 000237609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144369
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: -803.655851709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3081 2.4999 -1.5702 4.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0941 -97.3355 -102.8821 1.9831 -4.0616 0.5891

JOB |

Energies

Energy Value Units
SCF Done: -803.655843263 Eh
Zero-point correction 0.239245 Eh
Thermal correction to Energy 0.257427 Eh
Thermal correction to Enthalpy 0.258372 Eh
Thermal correction to Gibbs Free Energy 0.190616 Eh
Sum of electronic and zero-point Energies -803.416598 Eh
Sum of electronic and thermal Energies -803.398416 Eh
Sum of electronic and thermal Enthalpies -803.397472 Eh
Sum of electronic and thermal Free Energies -803.465227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0185 3.2381 0.2398 4.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2893 -97.4950 -101.7715 -6.7450 -1.0589 -3.0105

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