GENERAL INFO

Title: 000213552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -839.108472713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5254 4.1516 -0.1793 4.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2392 -111.3512 -107.7597 9.8035 -9.3574 -3.8092

JOB |

Energies

Energy Value Units
SCF Done: -839.108506031 Eh
Zero-point correction 0.273114 Eh
Thermal correction to Energy 0.290386 Eh
Thermal correction to Enthalpy 0.291330 Eh
Thermal correction to Gibbs Free Energy 0.227005 Eh
Sum of electronic and zero-point Energies -838.835392 Eh
Sum of electronic and thermal Energies -838.818120 Eh
Sum of electronic and thermal Enthalpies -838.817176 Eh
Sum of electronic and thermal Free Energies -838.881501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7132 -3.5865 2.0417 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0394 -112.5094 -110.0827 -5.2464 8.3075 0.2455

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