GENERAL INFO

Title: 000184839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 2
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: -762.730852101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6301 -3.9110 0.5716 4.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5121 -105.5308 -102.1918 -7.7146 -4.1921 -1.2395

JOB |

Energies

Energy Value Units
SCF Done: -762.730896728 Eh
Zero-point correction 0.249166 Eh
Thermal correction to Energy 0.263013 Eh
Thermal correction to Enthalpy 0.263957 Eh
Thermal correction to Gibbs Free Energy 0.208521 Eh
Sum of electronic and zero-point Energies -762.481731 Eh
Sum of electronic and thermal Energies -762.467884 Eh
Sum of electronic and thermal Enthalpies -762.466939 Eh
Sum of electronic and thermal Free Energies -762.522375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6004 3.9493 -0.2497 4.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3310 -105.0604 -102.5928 7.5589 4.2411 -1.8026

Report data Creative Commons License
This HTML file Creative Commons License