GENERAL INFO

Title: 000296293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2
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: -541.090246207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2351 0.0215 0.4977 1.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1453 -79.6698 -82.3187 -0.6474 4.2427 0.0702

JOB |

Energies

Energy Value Units
SCF Done: -541.090269666 Eh
Zero-point correction 0.319089 Eh
Thermal correction to Energy 0.332440 Eh
Thermal correction to Enthalpy 0.333384 Eh
Thermal correction to Gibbs Free Energy 0.277313 Eh
Sum of electronic and zero-point Energies -540.771180 Eh
Sum of electronic and thermal Energies -540.757830 Eh
Sum of electronic and thermal Enthalpies -540.756886 Eh
Sum of electronic and thermal Free Energies -540.812957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2531 0.0170 -0.4501 1.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4314 -79.7079 -82.0051 0.6738 -4.3650 0.1829

Report data Creative Commons License
This HTML file Creative Commons License