GENERAL INFO

Title: 000126743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65280
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: -837.901179577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2582 -0.2505 -0.7944 0.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6944 -96.6897 -107.8579 7.0481 3.7397 -4.3592

JOB |

Energies

Energy Value Units
SCF Done: -837.901146546 Eh
Zero-point correction 0.252319 Eh
Thermal correction to Energy 0.268306 Eh
Thermal correction to Enthalpy 0.269250 Eh
Thermal correction to Gibbs Free Energy 0.207182 Eh
Sum of electronic and zero-point Energies -837.648827 Eh
Sum of electronic and thermal Energies -837.632841 Eh
Sum of electronic and thermal Enthalpies -837.631897 Eh
Sum of electronic and thermal Free Energies -837.693965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2929 -0.2171 -0.7920 0.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3710 -97.8172 -108.0599 7.5754 3.3013 -4.6264

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