GENERAL INFO

Title: 000192063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -686.886161403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1745 -2.0653 -0.7218 5.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4355 -83.9076 -81.5043 -11.9996 -4.6704 -5.8627

JOB |

Energies

Energy Value Units
SCF Done: -686.886135058 Eh
Zero-point correction 0.249995 Eh
Thermal correction to Energy 0.265121 Eh
Thermal correction to Enthalpy 0.266065 Eh
Thermal correction to Gibbs Free Energy 0.205312 Eh
Sum of electronic and zero-point Energies -686.636140 Eh
Sum of electronic and thermal Energies -686.621014 Eh
Sum of electronic and thermal Enthalpies -686.620070 Eh
Sum of electronic and thermal Free Energies -686.680823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9306 2.1889 -1.5696 5.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6552 -81.2869 -84.8410 -8.9880 5.6253 5.6100

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