GENERAL INFO

Title: 000276803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3
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: -837.778320275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0152 0.2130 0.5644 4.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9908 -100.7347 -102.8233 4.7025 -2.2945 2.3916

JOB |

Energies

Energy Value Units
SCF Done: -837.778398330 Eh
Zero-point correction 0.244564 Eh
Thermal correction to Energy 0.263813 Eh
Thermal correction to Enthalpy 0.264757 Eh
Thermal correction to Gibbs Free Energy 0.195768 Eh
Sum of electronic and zero-point Energies -837.533834 Eh
Sum of electronic and thermal Energies -837.514585 Eh
Sum of electronic and thermal Enthalpies -837.513641 Eh
Sum of electronic and thermal Free Energies -837.582630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8649 0.5953 -1.0915 4.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2868 -100.1482 -103.7017 -1.3863 -5.6058 -2.4236

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