GENERAL INFO

Title: 000255718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156301
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: -781.574594669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7830 -2.0546 -1.0728 5.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9781 -92.4500 -94.3082 -1.6592 4.3482 1.2025

JOB |

Energies

Energy Value Units
SCF Done: -781.574607135 Eh
Zero-point correction 0.226118 Eh
Thermal correction to Energy 0.241754 Eh
Thermal correction to Enthalpy 0.242698 Eh
Thermal correction to Gibbs Free Energy 0.177959 Eh
Sum of electronic and zero-point Energies -781.348489 Eh
Sum of electronic and thermal Energies -781.332853 Eh
Sum of electronic and thermal Enthalpies -781.331909 Eh
Sum of electronic and thermal Free Energies -781.396648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8537 -1.6381 -1.4159 5.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9264 -92.7386 -93.9221 -1.6655 3.2674 1.2061

Report data Creative Commons License
This HTML file Creative Commons License