GENERAL INFO

Title: 000208743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -677.304493437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6583 -0.7602 -0.3252 1.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3534 -107.7190 -99.4896 -1.5812 -0.5886 -3.9349

JOB |

Energies

Energy Value Units
SCF Done: -677.304499326 Eh
Zero-point correction 0.351944 Eh
Thermal correction to Energy 0.368112 Eh
Thermal correction to Enthalpy 0.369056 Eh
Thermal correction to Gibbs Free Energy 0.309002 Eh
Sum of electronic and zero-point Energies -676.952555 Eh
Sum of electronic and thermal Energies -676.936387 Eh
Sum of electronic and thermal Enthalpies -676.935443 Eh
Sum of electronic and thermal Free Energies -676.995498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 0.7747 -0.3401 1.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6196 -107.6382 -99.5823 -1.7164 0.6557 4.0317

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