GENERAL INFO

Title: 000198194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 1
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: -421.242717264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9943 2.9577 2.5918 4.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6317 -51.5678 -57.0296 11.6593 5.3015 0.7037

JOB |

Energies

Energy Value Units
SCF Done: -421.242697711 Eh
Zero-point correction 0.201315 Eh
Thermal correction to Energy 0.212916 Eh
Thermal correction to Enthalpy 0.213860 Eh
Thermal correction to Gibbs Free Energy 0.162128 Eh
Sum of electronic and zero-point Energies -421.041383 Eh
Sum of electronic and thermal Energies -421.029781 Eh
Sum of electronic and thermal Enthalpies -421.028837 Eh
Sum of electronic and thermal Free Energies -421.080569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9699 3.2829 2.1878 4.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7448 -51.5664 -57.4553 12.4175 3.8758 -0.4916

Report data Creative Commons License
This HTML file Creative Commons License