GENERAL INFO

Title: 000241194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N
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: -748.654849276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7705 -3.0181 0.0843 4.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0049 -91.1297 -119.4577 -7.6916 0.0380 -1.0478

JOB |

Energies

Energy Value Units
SCF Done: -748.654846284 Eh
Zero-point correction 0.273875 Eh
Thermal correction to Energy 0.289017 Eh
Thermal correction to Enthalpy 0.289961 Eh
Thermal correction to Gibbs Free Energy 0.230502 Eh
Sum of electronic and zero-point Energies -748.380971 Eh
Sum of electronic and thermal Energies -748.365829 Eh
Sum of electronic and thermal Enthalpies -748.364885 Eh
Sum of electronic and thermal Free Energies -748.424344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7982 2.9936 0.0003 4.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1198 -91.4576 -119.4991 7.4967 0.0075 -0.0075

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