GENERAL INFO

Title: 000141835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2
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: -385.270080183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1131 0.4727 1.5119 1.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9803 -55.4445 -58.3613 2.1884 0.4617 -1.3100

JOB |

Energies

Energy Value Units
SCF Done: -385.270070923 Eh
Zero-point correction 0.223549 Eh
Thermal correction to Energy 0.234221 Eh
Thermal correction to Enthalpy 0.235166 Eh
Thermal correction to Gibbs Free Energy 0.187910 Eh
Sum of electronic and zero-point Energies -385.046522 Eh
Sum of electronic and thermal Energies -385.035849 Eh
Sum of electronic and thermal Enthalpies -385.034905 Eh
Sum of electronic and thermal Free Energies -385.082161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0957 -0.5346 -1.4921 1.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4187 -56.0830 -58.4148 -2.4890 -0.2674 -1.3439

Report data Creative Commons License
This HTML file Creative Commons License