GENERAL INFO

Title: 000283005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180556
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: -781.584955994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8662 -1.1094 -0.0021 5.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6163 -94.7416 -93.0803 9.5511 0.0330 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -781.584949875 Eh
Zero-point correction 0.223272 Eh
Thermal correction to Energy 0.239172 Eh
Thermal correction to Enthalpy 0.240117 Eh
Thermal correction to Gibbs Free Energy 0.179212 Eh
Sum of electronic and zero-point Energies -781.361678 Eh
Sum of electronic and thermal Energies -781.345778 Eh
Sum of electronic and thermal Enthalpies -781.344833 Eh
Sum of electronic and thermal Free Energies -781.405738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8568 1.1579 0.0002 5.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2967 -94.5996 -93.0801 9.2473 0.0018 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License