GENERAL INFO

Title: 000027214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18667
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: -724.982032392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 -1.0438 -0.5673 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5045 -89.1333 -97.1009 1.5525 0.7932 4.9526

JOB |

Energies

Energy Value Units
SCF Done: -724.981989510 Eh
Zero-point correction 0.254736 Eh
Thermal correction to Energy 0.270357 Eh
Thermal correction to Enthalpy 0.271301 Eh
Thermal correction to Gibbs Free Energy 0.213580 Eh
Sum of electronic and zero-point Energies -724.727254 Eh
Sum of electronic and thermal Energies -724.711633 Eh
Sum of electronic and thermal Enthalpies -724.710689 Eh
Sum of electronic and thermal Free Energies -724.768410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5960 -0.8117 -0.0932 1.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0978 -88.4909 -99.2992 -4.2720 -0.5179 1.3939

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