GENERAL INFO

Title: 000295609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2
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: -695.664853634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2375 0.3619 0.0452 1.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2601 -104.0587 -103.6788 1.5778 -0.2584 -0.1157

JOB |

Energies

Energy Value Units
SCF Done: -695.664800826 Eh
Zero-point correction 0.386312 Eh
Thermal correction to Energy 0.402168 Eh
Thermal correction to Enthalpy 0.403113 Eh
Thermal correction to Gibbs Free Energy 0.343076 Eh
Sum of electronic and zero-point Energies -695.278489 Eh
Sum of electronic and thermal Energies -695.262632 Eh
Sum of electronic and thermal Enthalpies -695.261688 Eh
Sum of electronic and thermal Free Energies -695.321725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2813 -0.1369 0.0440 1.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3068 -102.9433 -103.7227 1.0712 0.0301 -0.1177

Report data Creative Commons License
This HTML file Creative Commons License