GENERAL INFO

Title: 000151053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99513
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: -595.175925321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5684 1.2932 -0.4935 1.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7210 -86.2625 -83.6937 -3.1780 -1.0562 1.6744

JOB |

Energies

Energy Value Units
SCF Done: -595.175921961 Eh
Zero-point correction 0.227058 Eh
Thermal correction to Energy 0.239289 Eh
Thermal correction to Enthalpy 0.240233 Eh
Thermal correction to Gibbs Free Energy 0.186975 Eh
Sum of electronic and zero-point Energies -594.948864 Eh
Sum of electronic and thermal Energies -594.936633 Eh
Sum of electronic and thermal Enthalpies -594.935689 Eh
Sum of electronic and thermal Free Energies -594.988947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4683 0.4603 -1.3445 1.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2893 -83.3315 -87.0790 -2.6616 1.3293 1.1991

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