GENERAL INFO

Title: 000146755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 3
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: -837.780009554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8286 -2.3639 0.0001 3.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9221 -128.7239 -106.4500 1.4506 0.0026 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -837.780014289 Eh
Zero-point correction 0.248384 Eh
Thermal correction to Energy 0.264637 Eh
Thermal correction to Enthalpy 0.265581 Eh
Thermal correction to Gibbs Free Energy 0.204493 Eh
Sum of electronic and zero-point Energies -837.531630 Eh
Sum of electronic and thermal Energies -837.515377 Eh
Sum of electronic and thermal Enthalpies -837.514433 Eh
Sum of electronic and thermal Free Energies -837.575521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9078 -2.2659 0.0001 3.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6339 -128.3062 -106.4494 2.7477 0.0024 -0.0021

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