GENERAL INFO

Title: 000019047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 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: -674.848183923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7176 -0.8004 0.0755 1.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1463 -101.7835 -98.4181 1.6097 -2.0001 -2.2808

JOB |

Energies

Energy Value Units
SCF Done: -674.848233904 Eh
Zero-point correction 0.389576 Eh
Thermal correction to Energy 0.406789 Eh
Thermal correction to Enthalpy 0.407733 Eh
Thermal correction to Gibbs Free Energy 0.344382 Eh
Sum of electronic and zero-point Energies -674.458658 Eh
Sum of electronic and thermal Energies -674.441445 Eh
Sum of electronic and thermal Enthalpies -674.440501 Eh
Sum of electronic and thermal Free Energies -674.503852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7089 0.7875 0.1965 1.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0384 -102.4608 -97.8595 1.3037 2.2519 1.6498

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