GENERAL INFO

Title: 000057854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -792.651011521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2523 0.7214 -0.1917 0.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5943 -113.9107 -122.4067 -2.9779 3.4838 5.9667

JOB |

Energies

Energy Value Units
SCF Done: -792.650842414 Eh
Zero-point correction 0.388744 Eh
Thermal correction to Energy 0.408157 Eh
Thermal correction to Enthalpy 0.409101 Eh
Thermal correction to Gibbs Free Energy 0.336895 Eh
Sum of electronic and zero-point Energies -792.262098 Eh
Sum of electronic and thermal Energies -792.242685 Eh
Sum of electronic and thermal Enthalpies -792.241741 Eh
Sum of electronic and thermal Free Energies -792.313947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1609 -0.7321 0.2436 0.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8741 -112.5426 -123.6710 1.5004 -4.2687 4.7638

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