GENERAL INFO

Title: 000083632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55347
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: -674.895132434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3045 -1.2913 -0.1467 1.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4155 -96.2239 -97.6839 1.3160 -2.7345 1.8409

JOB |

Energies

Energy Value Units
SCF Done: -674.895132376 Eh
Zero-point correction 0.305206 Eh
Thermal correction to Energy 0.321222 Eh
Thermal correction to Enthalpy 0.322166 Eh
Thermal correction to Gibbs Free Energy 0.260181 Eh
Sum of electronic and zero-point Energies -674.589926 Eh
Sum of electronic and thermal Energies -674.573910 Eh
Sum of electronic and thermal Enthalpies -674.572966 Eh
Sum of electronic and thermal Free Energies -674.634951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2696 1.2929 0.1913 1.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1276 -96.7329 -97.6892 -1.3381 2.6491 1.9698

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