GENERAL INFO

Title: 000272073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N
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: -751.012427741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4602 -0.1353 -0.4471 3.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5623 -103.6322 -117.8173 1.8780 5.1755 -2.3069

JOB |

Energies

Energy Value Units
SCF Done: -751.012427746 Eh
Zero-point correction 0.317001 Eh
Thermal correction to Energy 0.334138 Eh
Thermal correction to Enthalpy 0.335082 Eh
Thermal correction to Gibbs Free Energy 0.270242 Eh
Sum of electronic and zero-point Energies -750.695426 Eh
Sum of electronic and thermal Energies -750.678290 Eh
Sum of electronic and thermal Enthalpies -750.677346 Eh
Sum of electronic and thermal Free Energies -750.742186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4674 0.0937 -0.3993 3.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6224 -103.6422 -117.9896 1.6621 -4.6179 2.2990

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