GENERAL INFO

Title: 000012830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -685.714400073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3766 -0.0244 -0.8472 2.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4959 -96.5019 -82.5090 -9.0941 3.9064 0.5489

JOB |

Energies

Energy Value Units
SCF Done: -685.714341274 Eh
Zero-point correction 0.229215 Eh
Thermal correction to Energy 0.241941 Eh
Thermal correction to Enthalpy 0.242885 Eh
Thermal correction to Gibbs Free Energy 0.190179 Eh
Sum of electronic and zero-point Energies -685.485126 Eh
Sum of electronic and thermal Energies -685.472400 Eh
Sum of electronic and thermal Enthalpies -685.471456 Eh
Sum of electronic and thermal Free Energies -685.524162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3762 0.0185 -0.8476 2.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2804 -96.6935 -82.5817 -8.5735 -4.1977 -1.0614

Report data Creative Commons License
This HTML file Creative Commons License