GENERAL INFO

Title: 000292785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.972166979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3575 -0.5683 -0.6255 0.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2325 -112.2643 -109.4304 -8.6224 1.0034 -3.9874

JOB |

Energies

Energy Value Units
SCF Done: -858.972127687 Eh
Zero-point correction 0.261203 Eh
Thermal correction to Energy 0.278050 Eh
Thermal correction to Enthalpy 0.278994 Eh
Thermal correction to Gibbs Free Energy 0.213575 Eh
Sum of electronic and zero-point Energies -858.710925 Eh
Sum of electronic and thermal Energies -858.694078 Eh
Sum of electronic and thermal Enthalpies -858.693134 Eh
Sum of electronic and thermal Free Energies -858.758552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 -0.4331 -0.7204 0.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6569 -110.3540 -111.0405 -9.2863 -0.8662 -4.2210

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