GENERAL INFO

Title: 000198730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119217
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: -762.729238492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8376 0.0778 0.4147 0.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4444 -94.2393 -108.5577 4.2868 14.0436 -2.3885

JOB |

Energies

Energy Value Units
SCF Done: -762.729225392 Eh
Zero-point correction 0.243566 Eh
Thermal correction to Energy 0.260151 Eh
Thermal correction to Enthalpy 0.261095 Eh
Thermal correction to Gibbs Free Energy 0.198036 Eh
Sum of electronic and zero-point Energies -762.485659 Eh
Sum of electronic and thermal Energies -762.469075 Eh
Sum of electronic and thermal Enthalpies -762.468131 Eh
Sum of electronic and thermal Free Energies -762.531189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8300 0.1631 0.4041 0.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2397 -96.2421 -106.6603 9.0838 11.1551 -6.0341

Report data Creative Commons License
This HTML file Creative Commons License