GENERAL INFO

Title: 000292878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O4
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: -913.059789818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2137 -5.2513 -4.5983 7.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1536 -94.1887 -112.8228 -13.7303 21.5761 5.2089

JOB |

Energies

Energy Value Units
SCF Done: -913.059805223 Eh
Zero-point correction 0.256300 Eh
Thermal correction to Energy 0.273165 Eh
Thermal correction to Enthalpy 0.274109 Eh
Thermal correction to Gibbs Free Energy 0.210579 Eh
Sum of electronic and zero-point Energies -912.803505 Eh
Sum of electronic and thermal Energies -912.786641 Eh
Sum of electronic and thermal Enthalpies -912.785696 Eh
Sum of electronic and thermal Free Energies -912.849227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8198 -6.1897 -3.3474 7.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5353 -93.7073 -114.2460 -12.0759 23.3688 1.6415

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