GENERAL INFO

Title: 000153454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -835.814847629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9347 -1.0229 -0.0248 1.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4989 -97.1782 -100.5036 16.9368 -0.3036 -0.1157

JOB |

Energies

Energy Value Units
SCF Done: -835.814856135 Eh
Zero-point correction 0.219527 Eh
Thermal correction to Energy 0.234635 Eh
Thermal correction to Enthalpy 0.235579 Eh
Thermal correction to Gibbs Free Energy 0.176311 Eh
Sum of electronic and zero-point Energies -835.595329 Eh
Sum of electronic and thermal Energies -835.580221 Eh
Sum of electronic and thermal Enthalpies -835.579277 Eh
Sum of electronic and thermal Free Energies -835.638545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9084 1.0463 0.0270 1.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6536 -98.1085 -100.5084 -16.7606 0.0307 0.0226

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