GENERAL INFO

Title: 000151019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99544
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: -520.206555050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1979 0.0964 -1.0310 1.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1189 -79.7030 -73.0659 1.1971 -0.0583 -0.3956

JOB |

Energies

Energy Value Units
SCF Done: -520.206546688 Eh
Zero-point correction 0.233972 Eh
Thermal correction to Energy 0.247435 Eh
Thermal correction to Enthalpy 0.248379 Eh
Thermal correction to Gibbs Free Energy 0.192914 Eh
Sum of electronic and zero-point Energies -519.972575 Eh
Sum of electronic and thermal Energies -519.959111 Eh
Sum of electronic and thermal Enthalpies -519.958167 Eh
Sum of electronic and thermal Free Energies -520.013633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1569 0.9025 -0.5217 1.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0390 -74.5574 -78.3825 0.2684 0.8971 -2.7381

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