GENERAL INFO

Title: 000001675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/742
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: -913.278464593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3776 -0.0653 -2.7521 6.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9213 -105.3610 -117.3544 -1.0353 -10.2959 4.2159

JOB |

Energies

Energy Value Units
SCF Done: -913.278452158 Eh
Zero-point correction 0.268531 Eh
Thermal correction to Energy 0.287268 Eh
Thermal correction to Enthalpy 0.288212 Eh
Thermal correction to Gibbs Free Energy 0.219652 Eh
Sum of electronic and zero-point Energies -913.009921 Eh
Sum of electronic and thermal Energies -912.991185 Eh
Sum of electronic and thermal Enthalpies -912.990240 Eh
Sum of electronic and thermal Free Energies -913.058800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3699 0.1273 2.7640 6.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9547 -104.9417 -117.7748 1.5384 10.0691 3.1375

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