GENERAL INFO

Title: 000296135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.667761280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3925 1.5665 1.3291 3.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4554 -96.6138 -99.1188 -3.0026 -5.0636 3.3916

JOB |

Energies

Energy Value Units
SCF Done: -781.667770712 Eh
Zero-point correction 0.225891 Eh
Thermal correction to Energy 0.241767 Eh
Thermal correction to Enthalpy 0.242711 Eh
Thermal correction to Gibbs Free Energy 0.180021 Eh
Sum of electronic and zero-point Energies -781.441880 Eh
Sum of electronic and thermal Energies -781.426003 Eh
Sum of electronic and thermal Enthalpies -781.425059 Eh
Sum of electronic and thermal Free Energies -781.487750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4112 -1.6167 -1.2314 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2495 -96.2842 -99.1531 3.0834 5.1543 3.4148

Report data Creative Commons License
This HTML file Creative Commons License