GENERAL INFO

Title: 000299103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4
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: -836.892709813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3357 -2.0318 -2.2896 6.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4113 -97.2502 -104.5483 8.2043 9.0603 2.2674

JOB |

Energies

Energy Value Units
SCF Done: -836.892703306 Eh
Zero-point correction 0.238092 Eh
Thermal correction to Energy 0.256362 Eh
Thermal correction to Enthalpy 0.257306 Eh
Thermal correction to Gibbs Free Energy 0.189192 Eh
Sum of electronic and zero-point Energies -836.654612 Eh
Sum of electronic and thermal Energies -836.636341 Eh
Sum of electronic and thermal Enthalpies -836.635397 Eh
Sum of electronic and thermal Free Energies -836.703511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5089 5.3883 -1.5845 6.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5829 -99.4037 -103.7565 -4.9289 -3.7577 1.4000

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