GENERAL INFO

Title: 000290669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO5
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: -932.897713613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2697 3.0175 1.6632 5.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5313 -109.8560 -114.7283 -26.0013 -7.6164 -3.3461

JOB |

Energies

Energy Value Units
SCF Done: -932.897720148 Eh
Zero-point correction 0.240304 Eh
Thermal correction to Energy 0.258247 Eh
Thermal correction to Enthalpy 0.259191 Eh
Thermal correction to Gibbs Free Energy 0.192321 Eh
Sum of electronic and zero-point Energies -932.657416 Eh
Sum of electronic and thermal Energies -932.639473 Eh
Sum of electronic and thermal Enthalpies -932.638529 Eh
Sum of electronic and thermal Free Energies -932.705399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2567 -3.0743 1.5911 5.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9569 -110.5461 -114.7328 -25.6694 8.5660 3.1552

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