GENERAL INFO

Title: 000143463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -673.725764781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7980 0.4322 -0.8367 2.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8026 -98.0631 -98.3764 0.3126 -1.6168 -4.6503

JOB |

Energies

Energy Value Units
SCF Done: -673.725747855 Eh
Zero-point correction 0.280028 Eh
Thermal correction to Energy 0.295804 Eh
Thermal correction to Enthalpy 0.296748 Eh
Thermal correction to Gibbs Free Energy 0.235501 Eh
Sum of electronic and zero-point Energies -673.445720 Eh
Sum of electronic and thermal Energies -673.429944 Eh
Sum of electronic and thermal Enthalpies -673.428999 Eh
Sum of electronic and thermal Free Energies -673.490247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7942 -0.8092 -0.4966 2.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8529 -93.9038 -102.5392 1.2170 0.9088 1.7653

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