GENERAL INFO

Title: 000208163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -633.274380197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9062 -0.5077 0.3029 1.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5469 -81.6951 -98.9491 1.6684 -3.8272 3.1473

JOB |

Energies

Energy Value Units
SCF Done: -633.274386910 Eh
Zero-point correction 0.235494 Eh
Thermal correction to Energy 0.247835 Eh
Thermal correction to Enthalpy 0.248779 Eh
Thermal correction to Gibbs Free Energy 0.197365 Eh
Sum of electronic and zero-point Energies -633.038892 Eh
Sum of electronic and thermal Energies -633.026552 Eh
Sum of electronic and thermal Enthalpies -633.025608 Eh
Sum of electronic and thermal Free Energies -633.077022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9077 0.5033 -0.3057 1.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6052 -81.5991 -98.9758 -1.6217 3.8870 2.9022

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