GENERAL INFO

Title: 000184723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -596.801159351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2906 0.8496 -0.0042 6.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4587 -80.2545 -78.1739 2.2999 -0.0163 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -596.801159440 Eh
Zero-point correction 0.263039 Eh
Thermal correction to Energy 0.275875 Eh
Thermal correction to Enthalpy 0.276819 Eh
Thermal correction to Gibbs Free Energy 0.222421 Eh
Sum of electronic and zero-point Energies -596.538121 Eh
Sum of electronic and thermal Energies -596.525284 Eh
Sum of electronic and thermal Enthalpies -596.524340 Eh
Sum of electronic and thermal Free Energies -596.578739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3535 -0.9608 0.0025 5.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7506 -80.1926 -78.1740 2.5963 -0.0071 0.0109

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