GENERAL INFO

Title: 000028210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18029
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: -596.420956419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6727 -0.4320 -1.2343 1.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0417 -86.8798 -86.4748 -1.3585 -7.6325 -6.6938

JOB |

Energies

Energy Value Units
SCF Done: -596.420956437 Eh
Zero-point correction 0.250445 Eh
Thermal correction to Energy 0.264021 Eh
Thermal correction to Enthalpy 0.264965 Eh
Thermal correction to Gibbs Free Energy 0.208853 Eh
Sum of electronic and zero-point Energies -596.170512 Eh
Sum of electronic and thermal Energies -596.156936 Eh
Sum of electronic and thermal Enthalpies -596.155992 Eh
Sum of electronic and thermal Free Energies -596.212103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6853 0.6213 -1.1434 1.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1537 -79.9855 -93.5213 4.6243 -5.7497 0.4801

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