GENERAL INFO

Title: 000287263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO5
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: -855.662154535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3404 1.0624 1.2614 2.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8188 -94.9472 -103.0127 0.8510 -4.1692 3.9753

JOB |

Energies

Energy Value Units
SCF Done: -855.662168300 Eh
Zero-point correction 0.208561 Eh
Thermal correction to Energy 0.224345 Eh
Thermal correction to Enthalpy 0.225290 Eh
Thermal correction to Gibbs Free Energy 0.162794 Eh
Sum of electronic and zero-point Energies -855.453607 Eh
Sum of electronic and thermal Energies -855.437823 Eh
Sum of electronic and thermal Enthalpies -855.436879 Eh
Sum of electronic and thermal Free Energies -855.499374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3854 1.1238 -1.1156 2.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3599 -94.4159 -103.3773 -0.4768 -4.5275 -3.3158

Report data Creative Commons License
This HTML file Creative Commons License