GENERAL INFO

Title: 000109954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -791.502252411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7454 -0.5533 -0.0796 1.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0468 -108.4258 -126.3962 4.0001 -0.2748 1.4611

JOB |

Energies

Energy Value Units
SCF Done: -791.502258100 Eh
Zero-point correction 0.365987 Eh
Thermal correction to Energy 0.386074 Eh
Thermal correction to Enthalpy 0.387018 Eh
Thermal correction to Gibbs Free Energy 0.316521 Eh
Sum of electronic and zero-point Energies -791.136271 Eh
Sum of electronic and thermal Energies -791.116184 Eh
Sum of electronic and thermal Enthalpies -791.115240 Eh
Sum of electronic and thermal Free Energies -791.185737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7515 0.5322 0.0802 1.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3489 -108.6708 -126.2769 -3.7922 0.4165 2.0043

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