GENERAL INFO

Title: 000278774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175771
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: -837.900330116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8482 -1.2209 1.2705 3.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6898 -109.5759 -109.2403 5.1047 13.6325 -8.1932

JOB |

Energies

Energy Value Units
SCF Done: -837.900332711 Eh
Zero-point correction 0.250868 Eh
Thermal correction to Energy 0.267329 Eh
Thermal correction to Enthalpy 0.268274 Eh
Thermal correction to Gibbs Free Energy 0.203807 Eh
Sum of electronic and zero-point Energies -837.649465 Eh
Sum of electronic and thermal Energies -837.633003 Eh
Sum of electronic and thermal Enthalpies -837.632059 Eh
Sum of electronic and thermal Free Energies -837.696525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0103 -0.7944 1.2332 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4832 -114.4478 -106.9612 7.9637 8.1371 -7.6160

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