GENERAL INFO

Title: 000048734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -803.474787024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5129 0.7998 0.9210 1.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3886 -111.6483 -98.6916 2.0298 2.0666 -2.2169

JOB |

Energies

Energy Value Units
SCF Done: -803.474646617 Eh
Zero-point correction 0.310214 Eh
Thermal correction to Energy 0.328298 Eh
Thermal correction to Enthalpy 0.329242 Eh
Thermal correction to Gibbs Free Energy 0.265135 Eh
Sum of electronic and zero-point Energies -803.164432 Eh
Sum of electronic and thermal Energies -803.146349 Eh
Sum of electronic and thermal Enthalpies -803.145405 Eh
Sum of electronic and thermal Free Energies -803.209512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5733 1.1914 0.0546 1.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6257 -106.1338 -104.1484 -2.2976 -0.9958 -6.9674

Report data Creative Commons License
This HTML file Creative Commons License