GENERAL INFO

Title: 000234341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N
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: -520.295388897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4120 -0.3936 1.0629 1.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5708 -79.3909 -75.1214 2.1098 2.2108 -3.2052

JOB |

Energies

Energy Value Units
SCF Done: -520.295371283 Eh
Zero-point correction 0.239643 Eh
Thermal correction to Energy 0.250934 Eh
Thermal correction to Enthalpy 0.251879 Eh
Thermal correction to Gibbs Free Energy 0.201529 Eh
Sum of electronic and zero-point Energies -520.055729 Eh
Sum of electronic and thermal Energies -520.044437 Eh
Sum of electronic and thermal Enthalpies -520.043493 Eh
Sum of electronic and thermal Free Energies -520.093842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4899 -1.0695 -0.2631 1.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0586 -73.4448 -81.3930 0.3668 1.9742 0.6439

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