GENERAL INFO

Title: 000263685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO4
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: -780.343482388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3746 -0.7203 0.9429 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5015 -91.6477 -91.1608 -7.4609 5.0886 0.4323

JOB |

Energies

Energy Value Units
SCF Done: -780.343491436 Eh
Zero-point correction 0.203037 Eh
Thermal correction to Energy 0.217554 Eh
Thermal correction to Enthalpy 0.218498 Eh
Thermal correction to Gibbs Free Energy 0.159152 Eh
Sum of electronic and zero-point Energies -780.140455 Eh
Sum of electronic and thermal Energies -780.125937 Eh
Sum of electronic and thermal Enthalpies -780.124993 Eh
Sum of electronic and thermal Free Energies -780.184339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3519 -1.2395 -0.3424 5.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2706 -91.7322 -91.2019 8.2500 -2.8480 0.6401

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