GENERAL INFO

Title: 000205555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N
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: -673.712524394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3828 -0.1032 0.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4340 -95.0395 -100.2256 -0.0002 0.0000 -1.2462

JOB |

Energies

Energy Value Units
SCF Done: -673.712537303 Eh
Zero-point correction 0.285887 Eh
Thermal correction to Energy 0.299764 Eh
Thermal correction to Enthalpy 0.300709 Eh
Thermal correction to Gibbs Free Energy 0.245647 Eh
Sum of electronic and zero-point Energies -673.426650 Eh
Sum of electronic and thermal Energies -673.412773 Eh
Sum of electronic and thermal Enthalpies -673.411829 Eh
Sum of electronic and thermal Free Energies -673.466890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3809 -0.1097 0.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4342 -94.9532 -100.2697 0.0000 0.0000 -1.1557

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