GENERAL INFO

Title: 000264954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N
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: -558.356676200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1663 -0.4491 0.2360 1.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2178 -76.8512 -87.7936 -0.3941 -0.7141 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -558.356670332 Eh
Zero-point correction 0.243897 Eh
Thermal correction to Energy 0.256438 Eh
Thermal correction to Enthalpy 0.257382 Eh
Thermal correction to Gibbs Free Energy 0.204853 Eh
Sum of electronic and zero-point Energies -558.112773 Eh
Sum of electronic and thermal Energies -558.100232 Eh
Sum of electronic and thermal Enthalpies -558.099288 Eh
Sum of electronic and thermal Free Energies -558.151817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1607 0.4646 0.2322 1.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6981 -76.8515 -87.7431 -0.4953 1.1526 0.4986

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