GENERAL INFO

Title: 000246540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2
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: -656.368763134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9328 -1.0024 0.5962 1.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9580 -94.4591 -100.9449 0.0187 -4.0510 -1.2308

JOB |

Energies

Energy Value Units
SCF Done: -656.368664759 Eh
Zero-point correction 0.355012 Eh
Thermal correction to Energy 0.371777 Eh
Thermal correction to Enthalpy 0.372721 Eh
Thermal correction to Gibbs Free Energy 0.306429 Eh
Sum of electronic and zero-point Energies -656.013652 Eh
Sum of electronic and thermal Energies -655.996888 Eh
Sum of electronic and thermal Enthalpies -655.995944 Eh
Sum of electronic and thermal Free Energies -656.062236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1090 -0.8254 0.5651 1.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6846 -94.6407 -101.1591 0.0572 -4.0583 -0.3839

Report data Creative Commons License
This HTML file Creative Commons License