GENERAL INFO

Title: 000199180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -724.973146834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5380 1.0776 1.0523 4.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9859 -75.8597 -85.9432 7.3570 -1.1022 -0.0283

JOB |

Energies

Energy Value Units
SCF Done: -724.973150653 Eh
Zero-point correction 0.249205 Eh
Thermal correction to Energy 0.265131 Eh
Thermal correction to Enthalpy 0.266075 Eh
Thermal correction to Gibbs Free Energy 0.205181 Eh
Sum of electronic and zero-point Energies -724.723946 Eh
Sum of electronic and thermal Energies -724.708020 Eh
Sum of electronic and thermal Enthalpies -724.707075 Eh
Sum of electronic and thermal Free Energies -724.767969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7253 0.9256 -0.8953 4.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2837 -76.2601 -86.0110 -7.3174 -0.6871 -0.1599

Report data Creative Commons License
This HTML file Creative Commons License