GENERAL INFO

Title: 000162198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -780.445021358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8385 2.1900 -0.3215 2.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4901 -103.4562 -93.8079 8.4767 -1.4832 1.6020

JOB |

Energies

Energy Value Units
SCF Done: -780.445022467 Eh
Zero-point correction 0.203131 Eh
Thermal correction to Energy 0.218333 Eh
Thermal correction to Enthalpy 0.219277 Eh
Thermal correction to Gibbs Free Energy 0.158277 Eh
Sum of electronic and zero-point Energies -780.241892 Eh
Sum of electronic and thermal Energies -780.226689 Eh
Sum of electronic and thermal Enthalpies -780.225745 Eh
Sum of electronic and thermal Free Energies -780.286746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8521 -2.2081 0.0199 2.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0370 -104.0855 -93.5535 8.6906 -0.0045 0.0414

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