GENERAL INFO

Title: 000177037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105238
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: -595.267618893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6314 1.9263 0.0242 2.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7933 -72.7211 -94.9450 -0.7466 0.3044 0.0758

JOB |

Energies

Energy Value Units
SCF Done: -595.267612255 Eh
Zero-point correction 0.228021 Eh
Thermal correction to Energy 0.240681 Eh
Thermal correction to Enthalpy 0.241625 Eh
Thermal correction to Gibbs Free Energy 0.189270 Eh
Sum of electronic and zero-point Energies -595.039591 Eh
Sum of electronic and thermal Energies -595.026932 Eh
Sum of electronic and thermal Enthalpies -595.025987 Eh
Sum of electronic and thermal Free Energies -595.078342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5988 1.9368 -0.0029 2.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8613 -72.8214 -94.9514 1.0399 -0.0040 -0.0116

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