GENERAL INFO

Title: 000201042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119774
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: -674.903099092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4612 -1.2224 0.5529 1.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1538 -98.5391 -93.3637 2.1489 1.8291 0.0279

JOB |

Energies

Energy Value Units
SCF Done: -674.903131268 Eh
Zero-point correction 0.305032 Eh
Thermal correction to Energy 0.321345 Eh
Thermal correction to Enthalpy 0.322289 Eh
Thermal correction to Gibbs Free Energy 0.259610 Eh
Sum of electronic and zero-point Energies -674.598100 Eh
Sum of electronic and thermal Energies -674.581787 Eh
Sum of electronic and thermal Enthalpies -674.580842 Eh
Sum of electronic and thermal Free Energies -674.643521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4577 1.3028 -0.3253 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6083 -98.9096 -93.8684 -1.8291 -2.6650 -0.9299

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