GENERAL INFO

Title: 000239678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.551038291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.2236 -0.0003 0.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4393 -82.4419 -90.7638 -0.0100 -0.8670 -0.0802

JOB |

Energies

Energy Value Units
SCF Done: -686.551039523 Eh
Zero-point correction 0.234175 Eh
Thermal correction to Energy 0.248606 Eh
Thermal correction to Enthalpy 0.249551 Eh
Thermal correction to Gibbs Free Energy 0.189184 Eh
Sum of electronic and zero-point Energies -686.316864 Eh
Sum of electronic and thermal Energies -686.302433 Eh
Sum of electronic and thermal Enthalpies -686.301489 Eh
Sum of electronic and thermal Free Energies -686.361856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.2237 0.0019 0.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4101 -82.4121 -90.7935 -0.0011 -0.7717 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License