GENERAL INFO

Title: 000268509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N
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: -672.573464690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9356 -1.7963 -0.0419 2.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7889 -86.2022 -105.8990 1.6321 -0.0247 0.4754

JOB |

Energies

Energy Value Units
SCF Done: -672.573463656 Eh
Zero-point correction 0.265659 Eh
Thermal correction to Energy 0.278461 Eh
Thermal correction to Enthalpy 0.279405 Eh
Thermal correction to Gibbs Free Energy 0.226835 Eh
Sum of electronic and zero-point Energies -672.307804 Eh
Sum of electronic and thermal Energies -672.295002 Eh
Sum of electronic and thermal Enthalpies -672.294058 Eh
Sum of electronic and thermal Free Energies -672.346629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 -1.7995 0.0337 2.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2905 -86.2771 -105.9030 -1.3516 -0.0331 -0.3835

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