GENERAL INFO

Title: 000111106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88650
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: -595.216452799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3268 0.2439 1.0226 1.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6607 -86.6690 -85.3772 -1.8175 -0.1224 7.1129

JOB |

Energies

Energy Value Units
SCF Done: -595.216454981 Eh
Zero-point correction 0.225840 Eh
Thermal correction to Energy 0.238080 Eh
Thermal correction to Enthalpy 0.239024 Eh
Thermal correction to Gibbs Free Energy 0.186050 Eh
Sum of electronic and zero-point Energies -594.990615 Eh
Sum of electronic and thermal Energies -594.978375 Eh
Sum of electronic and thermal Enthalpies -594.977431 Eh
Sum of electronic and thermal Free Energies -595.030405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3417 0.8540 0.6050 1.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4985 -79.0827 -93.1919 -1.1106 0.4846 1.3630

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