GENERAL INFO

Title: 000067076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -674.917033712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 -1.3178 -0.8736 1.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8018 -97.7539 -99.7174 1.8946 -4.5913 0.6152

JOB |

Energies

Energy Value Units
SCF Done: -674.917021251 Eh
Zero-point correction 0.305130 Eh
Thermal correction to Energy 0.321571 Eh
Thermal correction to Enthalpy 0.322515 Eh
Thermal correction to Gibbs Free Energy 0.258187 Eh
Sum of electronic and zero-point Energies -674.611891 Eh
Sum of electronic and thermal Energies -674.595450 Eh
Sum of electronic and thermal Enthalpies -674.594506 Eh
Sum of electronic and thermal Free Energies -674.658834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9296 1.5915 0.1477 1.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2712 -97.9387 -101.1955 0.8995 4.0635 -0.8275

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