GENERAL INFO

Title: 000278288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177091
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: -781.629040642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1009 -2.8687 -0.7263 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2240 -96.3612 -95.6653 14.0018 -0.5389 1.8864

JOB |

Energies

Energy Value Units
SCF Done: -781.628996818 Eh
Zero-point correction 0.225716 Eh
Thermal correction to Energy 0.241449 Eh
Thermal correction to Enthalpy 0.242393 Eh
Thermal correction to Gibbs Free Energy 0.180275 Eh
Sum of electronic and zero-point Energies -781.403280 Eh
Sum of electronic and thermal Energies -781.387548 Eh
Sum of electronic and thermal Enthalpies -781.386604 Eh
Sum of electronic and thermal Free Energies -781.448722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0195 -2.4255 1.7910 3.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1371 -97.7723 -94.0404 -12.9423 5.3291 -1.6205

Report data Creative Commons License
This HTML file Creative Commons License