GENERAL INFO

Title: 000229283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O5
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: -912.051285938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6450 4.7682 -3.2478 7.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2586 -105.7665 -103.0061 -20.8825 21.2479 0.4764

JOB |

Energies

Energy Value Units
SCF Done: -912.051295448 Eh
Zero-point correction 0.244145 Eh
Thermal correction to Energy 0.263598 Eh
Thermal correction to Enthalpy 0.264542 Eh
Thermal correction to Gibbs Free Energy 0.195282 Eh
Sum of electronic and zero-point Energies -911.807150 Eh
Sum of electronic and thermal Energies -911.787697 Eh
Sum of electronic and thermal Enthalpies -911.786753 Eh
Sum of electronic and thermal Free Energies -911.856014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7193 4.7575 3.1552 7.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8568 -106.9404 -100.1020 20.8441 20.3473 0.9006

Report data Creative Commons License
This HTML file Creative Commons License