GENERAL INFO

Title: 000128944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -634.469656243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.9199 -1.0350 1.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9637 -87.4022 -93.7831 -2.2447 5.0755 -1.5404

JOB |

Energies

Energy Value Units
SCF Done: -634.469663542 Eh
Zero-point correction 0.258063 Eh
Thermal correction to Energy 0.270787 Eh
Thermal correction to Enthalpy 0.271732 Eh
Thermal correction to Gibbs Free Energy 0.218098 Eh
Sum of electronic and zero-point Energies -634.211600 Eh
Sum of electronic and thermal Energies -634.198876 Eh
Sum of electronic and thermal Enthalpies -634.197932 Eh
Sum of electronic and thermal Free Energies -634.251566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0395 0.9850 0.9719 1.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7130 -87.5092 -94.0677 2.5162 4.8667 0.8540

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