GENERAL INFO

Title: 000006473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 3
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: -724.986516411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3914 1.2347 -0.5581 1.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2482 -92.0782 -97.5688 5.6057 -3.0442 -3.9384

JOB |

Energies

Energy Value Units
SCF Done: -724.986555999 Eh
Zero-point correction 0.255301 Eh
Thermal correction to Energy 0.271330 Eh
Thermal correction to Enthalpy 0.272274 Eh
Thermal correction to Gibbs Free Energy 0.211124 Eh
Sum of electronic and zero-point Energies -724.731255 Eh
Sum of electronic and thermal Energies -724.715226 Eh
Sum of electronic and thermal Enthalpies -724.714282 Eh
Sum of electronic and thermal Free Energies -724.775432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3439 1.3298 0.3211 1.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8513 -91.3007 -98.8545 -6.3161 -1.9982 2.5366

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