GENERAL INFO

Title: 000145575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.580493430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8827 -0.2572 -0.0422 9.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2925 -77.4944 -76.3283 0.4071 -4.9773 2.1467

JOB |

Energies

Energy Value Units
SCF Done: -595.580451826 Eh
Zero-point correction 0.240719 Eh
Thermal correction to Energy 0.253426 Eh
Thermal correction to Enthalpy 0.254371 Eh
Thermal correction to Gibbs Free Energy 0.199265 Eh
Sum of electronic and zero-point Energies -595.339733 Eh
Sum of electronic and thermal Energies -595.327025 Eh
Sum of electronic and thermal Enthalpies -595.326081 Eh
Sum of electronic and thermal Free Energies -595.381187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7093 0.1179 -0.3115 9.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7496 -74.8389 -79.2295 1.6505 -2.3581 -0.0358

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