GENERAL INFO

Title: 000190420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 5
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: -741.423994650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1313 -2.2738 0.6069 2.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5720 -90.7907 -109.0605 -9.0226 3.6602 -3.7518

JOB |

Energies

Energy Value Units
SCF Done: -741.423996909 Eh
Zero-point correction 0.302152 Eh
Thermal correction to Energy 0.320431 Eh
Thermal correction to Enthalpy 0.321375 Eh
Thermal correction to Gibbs Free Energy 0.255124 Eh
Sum of electronic and zero-point Energies -741.121845 Eh
Sum of electronic and thermal Energies -741.103566 Eh
Sum of electronic and thermal Enthalpies -741.102622 Eh
Sum of electronic and thermal Free Energies -741.168873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1181 2.2794 0.6105 2.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5232 -91.1658 -109.0649 -8.9195 -3.7450 3.6934

Report data Creative Commons License
This HTML file Creative Commons License