GENERAL INFO

Title: 000080764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50417
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: -521.520157053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7518 -0.2548 0.0106 1.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0056 -73.0876 -84.7162 1.3746 -0.0581 -0.4148

JOB |

Energies

Energy Value Units
SCF Done: -521.520156657 Eh
Zero-point correction 0.262488 Eh
Thermal correction to Energy 0.274712 Eh
Thermal correction to Enthalpy 0.275656 Eh
Thermal correction to Gibbs Free Energy 0.223976 Eh
Sum of electronic and zero-point Energies -521.257668 Eh
Sum of electronic and thermal Energies -521.245444 Eh
Sum of electronic and thermal Enthalpies -521.244500 Eh
Sum of electronic and thermal Free Energies -521.296180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7523 -0.2513 0.0093 1.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6995 -73.0963 -84.7190 1.3511 -0.0479 -0.3733

Report data Creative Commons License
This HTML file Creative Commons License