GENERAL INFO

Title: 000257194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4
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: -952.341301182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4457 -5.8362 -1.0865 6.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4689 -117.6534 -118.8648 2.7032 2.3889 -6.7987

JOB |

Energies

Energy Value Units
SCF Done: -952.341296570 Eh
Zero-point correction 0.284083 Eh
Thermal correction to Energy 0.302639 Eh
Thermal correction to Enthalpy 0.303583 Eh
Thermal correction to Gibbs Free Energy 0.233688 Eh
Sum of electronic and zero-point Energies -952.057213 Eh
Sum of electronic and thermal Energies -952.038658 Eh
Sum of electronic and thermal Enthalpies -952.037714 Eh
Sum of electronic and thermal Free Energies -952.107609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3904 5.8232 1.2659 6.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9806 -117.1130 -119.8279 -2.0645 -1.6074 -7.4422

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