GENERAL INFO

Title: 000111295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -686.686586832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6451 -3.3721 0.2986 3.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1132 -89.2698 -93.3798 0.5656 1.1360 11.3241

JOB |

Energies

Energy Value Units
SCF Done: -686.686564631 Eh
Zero-point correction 0.235230 Eh
Thermal correction to Energy 0.249973 Eh
Thermal correction to Enthalpy 0.250917 Eh
Thermal correction to Gibbs Free Energy 0.191549 Eh
Sum of electronic and zero-point Energies -686.451335 Eh
Sum of electronic and thermal Energies -686.436591 Eh
Sum of electronic and thermal Enthalpies -686.435647 Eh
Sum of electronic and thermal Free Energies -686.495015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2700 2.8814 -0.8437 3.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9716 -97.3614 -84.3709 0.6058 0.4355 -9.3983

Report data Creative Commons License
This HTML file Creative Commons License