GENERAL INFO

Title: 000202848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -836.951759593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3585 5.7142 -1.1449 7.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2877 -98.5864 -98.9468 -0.4856 -12.6427 6.6446

JOB |

Energies

Energy Value Units
SCF Done: -836.951736917 Eh
Zero-point correction 0.242674 Eh
Thermal correction to Energy 0.259968 Eh
Thermal correction to Enthalpy 0.260912 Eh
Thermal correction to Gibbs Free Energy 0.195533 Eh
Sum of electronic and zero-point Energies -836.709063 Eh
Sum of electronic and thermal Energies -836.691769 Eh
Sum of electronic and thermal Enthalpies -836.690825 Eh
Sum of electronic and thermal Free Energies -836.756204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2367 -5.8645 0.7856 7.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5041 -99.5745 -99.2821 0.0172 12.2354 6.5406

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