GENERAL INFO

Title: 000287268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2
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: -650.934648551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9292 3.8978 -0.1025 4.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8963 -90.2745 -84.4200 2.9076 -1.4876 1.5325

JOB |

Energies

Energy Value Units
SCF Done: -650.934598697 Eh
Zero-point correction 0.272694 Eh
Thermal correction to Energy 0.288169 Eh
Thermal correction to Enthalpy 0.289113 Eh
Thermal correction to Gibbs Free Energy 0.229280 Eh
Sum of electronic and zero-point Energies -650.661905 Eh
Sum of electronic and thermal Energies -650.646430 Eh
Sum of electronic and thermal Enthalpies -650.645485 Eh
Sum of electronic and thermal Free Energies -650.705319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3271 3.6725 -0.1456 4.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1915 -90.7274 -84.4294 1.5515 -1.3698 1.7623

Report data Creative Commons License
This HTML file Creative Commons License