GENERAL INFO

Title: 000154689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 5
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: -896.084439922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2253 -0.3846 0.0349 1.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7633 -106.4264 -127.2730 0.6096 -0.5193 0.1192

JOB |

Energies

Energy Value Units
SCF Done: -896.084325100 Eh
Zero-point correction 0.373742 Eh
Thermal correction to Energy 0.393830 Eh
Thermal correction to Enthalpy 0.394775 Eh
Thermal correction to Gibbs Free Energy 0.324448 Eh
Sum of electronic and zero-point Energies -895.710583 Eh
Sum of electronic and thermal Energies -895.690495 Eh
Sum of electronic and thermal Enthalpies -895.689551 Eh
Sum of electronic and thermal Free Energies -895.759877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1989 -0.4616 0.0151 1.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8347 -106.3608 -127.2848 0.5676 -0.0982 -0.1495

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