GENERAL INFO

Title: 000002479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/208
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: -724.983202861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8798 0.4036 -0.6642 2.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2893 -96.7542 -95.0272 3.5743 -4.3308 -2.4614

JOB |

Energies

Energy Value Units
SCF Done: -724.983204587 Eh
Zero-point correction 0.255310 Eh
Thermal correction to Energy 0.271144 Eh
Thermal correction to Enthalpy 0.272089 Eh
Thermal correction to Gibbs Free Energy 0.212938 Eh
Sum of electronic and zero-point Energies -724.727895 Eh
Sum of electronic and thermal Energies -724.712060 Eh
Sum of electronic and thermal Enthalpies -724.711116 Eh
Sum of electronic and thermal Free Energies -724.770267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9018 -0.4536 -0.5630 2.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1575 -95.7653 -96.5221 4.5014 3.1472 2.3998

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