GENERAL INFO

Title: 000229287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2
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: -655.275458801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4234 -1.3998 0.3240 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3498 -99.1148 -97.2842 2.8994 -2.1270 -1.2774

JOB |

Energies

Energy Value Units
SCF Done: -655.275428961 Eh
Zero-point correction 0.333927 Eh
Thermal correction to Energy 0.349160 Eh
Thermal correction to Enthalpy 0.350104 Eh
Thermal correction to Gibbs Free Energy 0.289294 Eh
Sum of electronic and zero-point Energies -654.941502 Eh
Sum of electronic and thermal Energies -654.926269 Eh
Sum of electronic and thermal Enthalpies -654.925325 Eh
Sum of electronic and thermal Free Energies -654.986135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4490 1.3273 0.4770 2.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9949 -99.5453 -97.0125 2.4269 2.4837 1.0015

Report data Creative Commons License
This HTML file Creative Commons License