GENERAL INFO

Title: 000232144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N2O2
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: -654.494591958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0149 0.4529 2.3784 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1447 -89.5946 -84.4552 7.5670 -11.6771 -0.2987

JOB |

Energies

Energy Value Units
SCF Done: -654.494603193 Eh
Zero-point correction 0.337952 Eh
Thermal correction to Energy 0.357176 Eh
Thermal correction to Enthalpy 0.358120 Eh
Thermal correction to Gibbs Free Energy 0.287302 Eh
Sum of electronic and zero-point Energies -654.156651 Eh
Sum of electronic and thermal Energies -654.137427 Eh
Sum of electronic and thermal Enthalpies -654.136483 Eh
Sum of electronic and thermal Free Energies -654.207302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0151 0.4743 -2.3741 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9438 -89.7664 -84.5157 -7.3828 -11.8007 0.1019

Report data Creative Commons License
This HTML file Creative Commons License