GENERAL INFO

Title: 000043605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29155
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: -724.980555809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 1.2005 0.6918 1.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0734 -97.4912 -87.0247 2.5679 1.8366 3.6214

JOB |

Energies

Energy Value Units
SCF Done: -724.980584803 Eh
Zero-point correction 0.254369 Eh
Thermal correction to Energy 0.269960 Eh
Thermal correction to Enthalpy 0.270904 Eh
Thermal correction to Gibbs Free Energy 0.211311 Eh
Sum of electronic and zero-point Energies -724.726216 Eh
Sum of electronic and thermal Energies -724.710625 Eh
Sum of electronic and thermal Enthalpies -724.709681 Eh
Sum of electronic and thermal Free Energies -724.769274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0845 1.3208 0.4109 1.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3435 -95.4323 -88.9588 2.6452 0.6991 5.6582

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