GENERAL INFO

Title: 000097516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -595.216707103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9741 0.4921 0.8557 1.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5047 -83.1246 -88.8790 -1.0302 0.3433 6.1165

JOB |

Energies

Energy Value Units
SCF Done: -595.216677495 Eh
Zero-point correction 0.226078 Eh
Thermal correction to Energy 0.239025 Eh
Thermal correction to Enthalpy 0.239969 Eh
Thermal correction to Gibbs Free Energy 0.185436 Eh
Sum of electronic and zero-point Energies -594.990599 Eh
Sum of electronic and thermal Energies -594.977652 Eh
Sum of electronic and thermal Enthalpies -594.976708 Eh
Sum of electronic and thermal Free Energies -595.031242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9930 -0.7686 0.5890 1.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4215 -79.5074 -92.6243 -0.5839 -0.4580 -1.8085

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