GENERAL INFO

Title: 000251801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.826878575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1485 1.7661 -0.0165 4.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5289 -93.0667 -97.1239 25.0536 -0.4546 -0.1372

JOB |

Energies

Energy Value Units
SCF Done: -761.826877463 Eh
Zero-point correction 0.238249 Eh
Thermal correction to Energy 0.254895 Eh
Thermal correction to Enthalpy 0.255839 Eh
Thermal correction to Gibbs Free Energy 0.191960 Eh
Sum of electronic and zero-point Energies -761.588628 Eh
Sum of electronic and thermal Energies -761.571983 Eh
Sum of electronic and thermal Enthalpies -761.571038 Eh
Sum of electronic and thermal Free Energies -761.634918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1894 1.6665 -0.0237 4.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4930 -93.9916 -97.1273 -24.5620 0.1069 0.0076

Report data Creative Commons License
This HTML file Creative Commons License