GENERAL INFO

Title: 000219262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4
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: -857.757347927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9475 5.2266 2.7319 5.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2074 -118.0813 -94.5429 8.8134 0.6431 0.1546

JOB |

Energies

Energy Value Units
SCF Done: -857.757312122 Eh
Zero-point correction 0.237435 Eh
Thermal correction to Energy 0.254373 Eh
Thermal correction to Enthalpy 0.255317 Eh
Thermal correction to Gibbs Free Energy 0.187911 Eh
Sum of electronic and zero-point Energies -857.519877 Eh
Sum of electronic and thermal Energies -857.502940 Eh
Sum of electronic and thermal Enthalpies -857.501995 Eh
Sum of electronic and thermal Free Energies -857.569401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8713 -4.3239 -4.0279 5.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4961 -117.9690 -97.1954 -6.9536 -2.6069 -6.9711

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