GENERAL INFO

Title: 000138472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -596.431897499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4197 -1.6606 0.0137 2.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7148 -75.1422 -97.1028 -8.1475 4.1451 1.0528

JOB |

Energies

Energy Value Units
SCF Done: -596.431908226 Eh
Zero-point correction 0.250481 Eh
Thermal correction to Energy 0.264003 Eh
Thermal correction to Enthalpy 0.264947 Eh
Thermal correction to Gibbs Free Energy 0.208263 Eh
Sum of electronic and zero-point Energies -596.181427 Eh
Sum of electronic and thermal Energies -596.167905 Eh
Sum of electronic and thermal Enthalpies -596.166961 Eh
Sum of electronic and thermal Free Energies -596.223645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4520 1.6317 0.0515 2.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4914 -75.4977 -97.2016 -7.8507 -4.1971 -0.5687

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