GENERAL INFO

Title: 000023875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17945
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: -724.972333363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6425 0.0397 -1.7527 1.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4274 -93.9896 -96.1082 -0.6860 5.7250 -1.5632

JOB |

Energies

Energy Value Units
SCF Done: -724.972344658 Eh
Zero-point correction 0.254183 Eh
Thermal correction to Energy 0.270617 Eh
Thermal correction to Enthalpy 0.271561 Eh
Thermal correction to Gibbs Free Energy 0.210073 Eh
Sum of electronic and zero-point Energies -724.718162 Eh
Sum of electronic and thermal Energies -724.701727 Eh
Sum of electronic and thermal Enthalpies -724.700783 Eh
Sum of electronic and thermal Free Energies -724.762272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6556 0.0123 -1.7484 1.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4459 -94.0883 -96.2108 -0.6131 -5.5305 1.8300

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