GENERAL INFO

Title: 000269695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2
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: -614.836793943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6187 -0.9566 -0.1214 1.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5959 -76.5089 -94.7759 -1.5419 -0.3983 -0.1515

JOB |

Energies

Energy Value Units
SCF Done: -614.836800335 Eh
Zero-point correction 0.281800 Eh
Thermal correction to Energy 0.296883 Eh
Thermal correction to Enthalpy 0.297827 Eh
Thermal correction to Gibbs Free Energy 0.238840 Eh
Sum of electronic and zero-point Energies -614.555000 Eh
Sum of electronic and thermal Energies -614.539917 Eh
Sum of electronic and thermal Enthalpies -614.538973 Eh
Sum of electronic and thermal Free Energies -614.597961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6208 0.9592 0.0852 1.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6976 -76.3034 -94.7344 1.5556 0.6928 -0.4019

Report data Creative Commons License
This HTML file Creative Commons License