GENERAL INFO

Title: 000154207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 4
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: -781.570574234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2021 6.3535 0.0119 6.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0975 -100.5279 -93.0745 7.6416 -0.0734 -0.0380

JOB |

Energies

Energy Value Units
SCF Done: -781.570601217 Eh
Zero-point correction 0.224132 Eh
Thermal correction to Energy 0.240096 Eh
Thermal correction to Enthalpy 0.241041 Eh
Thermal correction to Gibbs Free Energy 0.175274 Eh
Sum of electronic and zero-point Energies -781.346469 Eh
Sum of electronic and thermal Energies -781.330505 Eh
Sum of electronic and thermal Enthalpies -781.329561 Eh
Sum of electronic and thermal Free Energies -781.395327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3661 6.3203 0.0124 6.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8958 -99.7616 -93.0748 8.8033 -0.0684 -0.0381

Report data Creative Commons License
This HTML file Creative Commons License