GENERAL INFO

Title: 000002002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497
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: -837.938583610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7622 1.1524 -0.5901 1.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5741 -97.5671 -106.7041 7.0639 -10.2967 5.8039

JOB |

Energies

Energy Value Units
SCF Done: -837.938513118 Eh
Zero-point correction 0.250316 Eh
Thermal correction to Energy 0.266452 Eh
Thermal correction to Enthalpy 0.267396 Eh
Thermal correction to Gibbs Free Energy 0.204890 Eh
Sum of electronic and zero-point Energies -837.688197 Eh
Sum of electronic and thermal Energies -837.672061 Eh
Sum of electronic and thermal Enthalpies -837.671117 Eh
Sum of electronic and thermal Free Energies -837.733623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6848 -1.3138 -0.2460 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2596 -102.4551 -102.9300 9.0695 7.4177 -7.8595

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