GENERAL INFO

Title: 000109365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 3
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: -635.607929621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5735 -1.7769 1.1754 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0104 -97.3690 -92.0377 -4.1695 4.0594 0.1605

JOB |

Energies

Energy Value Units
SCF Done: -635.607943206 Eh
Zero-point correction 0.356268 Eh
Thermal correction to Energy 0.375725 Eh
Thermal correction to Enthalpy 0.376669 Eh
Thermal correction to Gibbs Free Energy 0.307328 Eh
Sum of electronic and zero-point Energies -635.251676 Eh
Sum of electronic and thermal Energies -635.232218 Eh
Sum of electronic and thermal Enthalpies -635.231274 Eh
Sum of electronic and thermal Free Energies -635.300615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8159 -1.3293 -1.2077 3.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1266 -96.7166 -93.5415 -3.4153 8.2063 1.7948

Report data Creative Commons License
This HTML file Creative Commons License