GENERAL INFO

Title: 000185859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -520.220122840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0531 0.4458 -0.1101 0.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8831 -72.5625 -80.4634 1.4025 -3.3219 0.7539

JOB |

Energies

Energy Value Units
SCF Done: -520.220108648 Eh
Zero-point correction 0.235180 Eh
Thermal correction to Energy 0.248585 Eh
Thermal correction to Enthalpy 0.249530 Eh
Thermal correction to Gibbs Free Energy 0.193393 Eh
Sum of electronic and zero-point Energies -519.984929 Eh
Sum of electronic and thermal Energies -519.971523 Eh
Sum of electronic and thermal Enthalpies -519.970579 Eh
Sum of electronic and thermal Free Energies -520.026716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0717 0.4036 -0.2133 0.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3993 -72.7019 -79.8083 0.4136 -3.8223 -1.3233

Report data Creative Commons License
This HTML file Creative Commons License