GENERAL INFO

Title: 000056076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -760.882396468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7541 0.9568 -0.0262 4.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5878 -106.2296 -85.2637 7.2617 0.4141 -3.5422

JOB |

Energies

Energy Value Units
SCF Done: -760.882376353 Eh
Zero-point correction 0.230394 Eh
Thermal correction to Energy 0.246418 Eh
Thermal correction to Enthalpy 0.247362 Eh
Thermal correction to Gibbs Free Energy 0.186480 Eh
Sum of electronic and zero-point Energies -760.651983 Eh
Sum of electronic and thermal Energies -760.635958 Eh
Sum of electronic and thermal Enthalpies -760.635014 Eh
Sum of electronic and thermal Free Energies -760.695896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7541 0.9268 0.2389 4.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4745 -106.7380 -84.7299 -7.2432 -1.1442 -0.7817

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