GENERAL INFO

Title: 000031862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1
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: -521.503661100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7445 -0.1337 0.2382 0.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1511 -73.5291 -80.8246 0.8706 -1.3862 -1.6027

JOB |

Energies

Energy Value Units
SCF Done: -521.503661110 Eh
Zero-point correction 0.262808 Eh
Thermal correction to Energy 0.274622 Eh
Thermal correction to Enthalpy 0.275566 Eh
Thermal correction to Gibbs Free Energy 0.225312 Eh
Sum of electronic and zero-point Energies -521.240853 Eh
Sum of electronic and thermal Energies -521.229039 Eh
Sum of electronic and thermal Enthalpies -521.228095 Eh
Sum of electronic and thermal Free Energies -521.278349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7440 -0.1434 0.2340 0.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9597 -73.4304 -80.9203 0.9137 -1.3811 -1.3714

Report data Creative Commons License
This HTML file Creative Commons License