GENERAL INFO

Title: 000018546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13459
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: -724.910912632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3401 -2.5433 -0.0978 4.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4844 -90.9344 -84.9551 5.0030 5.3181 1.1825

JOB |

Energies

Energy Value Units
SCF Done: -724.910913238 Eh
Zero-point correction 0.252582 Eh
Thermal correction to Energy 0.269471 Eh
Thermal correction to Enthalpy 0.270415 Eh
Thermal correction to Gibbs Free Energy 0.205926 Eh
Sum of electronic and zero-point Energies -724.658332 Eh
Sum of electronic and thermal Energies -724.641443 Eh
Sum of electronic and thermal Enthalpies -724.640499 Eh
Sum of electronic and thermal Free Energies -724.704987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5180 1.8903 1.2993 4.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3315 -87.8126 -89.2952 8.5327 0.2746 -3.4933

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