GENERAL INFO

Title: 000123869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -496.685239527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9115 -0.7590 1.2704 9.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1754 -58.6877 -52.9576 3.8118 0.7623 -1.0974

JOB |

Energies

Energy Value Units
SCF Done: -496.685195311 Eh
Zero-point correction 0.217611 Eh
Thermal correction to Energy 0.230094 Eh
Thermal correction to Enthalpy 0.231038 Eh
Thermal correction to Gibbs Free Energy 0.177610 Eh
Sum of electronic and zero-point Energies -496.467585 Eh
Sum of electronic and thermal Energies -496.455101 Eh
Sum of electronic and thermal Enthalpies -496.454157 Eh
Sum of electronic and thermal Free Energies -496.507585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5263 -1.0447 1.0940 8.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4640 -58.3513 -53.3826 3.2057 0.8704 -1.9047

Report data Creative Commons License
This HTML file Creative Commons License