GENERAL INFO

Title: 000114012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -723.893672898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7303 4.1300 1.9910 5.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9233 -59.9132 -95.8084 -3.1031 -8.4426 -1.1178

JOB |

Energies

Energy Value Units
SCF Done: -723.893669859 Eh
Zero-point correction 0.231713 Eh
Thermal correction to Energy 0.246348 Eh
Thermal correction to Enthalpy 0.247292 Eh
Thermal correction to Gibbs Free Energy 0.188839 Eh
Sum of electronic and zero-point Energies -723.661957 Eh
Sum of electronic and thermal Energies -723.647322 Eh
Sum of electronic and thermal Enthalpies -723.646377 Eh
Sum of electronic and thermal Free Energies -723.704831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5358 -3.8254 -1.9714 5.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1934 -60.5971 -95.3251 3.0856 8.8432 -2.2039

Report data Creative Commons License
This HTML file Creative Commons License