GENERAL INFO

Title: 000181830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 5
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: -913.249815654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1260 -4.8545 -0.5942 5.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3580 -117.3195 -110.6603 -4.5318 -9.4544 1.2115

JOB |

Energies

Energy Value Units
SCF Done: -913.249819178 Eh
Zero-point correction 0.269116 Eh
Thermal correction to Energy 0.287064 Eh
Thermal correction to Enthalpy 0.288009 Eh
Thermal correction to Gibbs Free Energy 0.221646 Eh
Sum of electronic and zero-point Energies -912.980703 Eh
Sum of electronic and thermal Energies -912.962755 Eh
Sum of electronic and thermal Enthalpies -912.961811 Eh
Sum of electronic and thermal Free Energies -913.028173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4264 -4.6544 -0.9419 5.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6999 -118.0902 -109.8263 -0.9599 -10.7509 0.7717

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