GENERAL INFO

Title: 000058094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -404.872824843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2277 0.9498 0.0663 0.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9427 -57.0552 -62.4155 2.5899 -2.3139 -2.1155

JOB |

Energies

Energy Value Units
SCF Done: -404.872823097 Eh
Zero-point correction 0.197342 Eh
Thermal correction to Energy 0.206592 Eh
Thermal correction to Enthalpy 0.207536 Eh
Thermal correction to Gibbs Free Energy 0.163029 Eh
Sum of electronic and zero-point Energies -404.675481 Eh
Sum of electronic and thermal Energies -404.666231 Eh
Sum of electronic and thermal Enthalpies -404.665287 Eh
Sum of electronic and thermal Free Energies -404.709795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2188 -0.9445 -0.1360 0.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1238 -56.7442 -62.6528 -2.5923 2.1768 -1.7650

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