GENERAL INFO

Title: 000214595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -612.859048477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1292 -1.9582 0.3714 4.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2845 -59.8134 -89.9268 -5.8495 -1.0937 -1.8481

JOB |

Energies

Energy Value Units
SCF Done: -612.859021517 Eh
Zero-point correction 0.254891 Eh
Thermal correction to Energy 0.267131 Eh
Thermal correction to Enthalpy 0.268075 Eh
Thermal correction to Gibbs Free Energy 0.215164 Eh
Sum of electronic and zero-point Energies -612.604131 Eh
Sum of electronic and thermal Energies -612.591890 Eh
Sum of electronic and thermal Enthalpies -612.590946 Eh
Sum of electronic and thermal Free Energies -612.643857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4320 1.8813 -0.0691 3.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4001 -59.7569 -90.0550 -6.1945 0.4168 -0.8476

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