GENERAL INFO

Title: /method_selection azapent_m11l
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308504
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mayer, Péter
Formula: C11H15N3
Calculation type: Geometry optimization Minimum
Method(s): RM11L
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: -592.436762957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0605 0.1719 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6384 -85.4634 -88.7786 0.0004 0.0003 -0.1711

JOB |

Energies

Energy Value Units
SCF Done: -592.436762957 Eh
Zero-point correction 0.241365 Eh
Thermal correction to Energy 0.256124 Eh
Thermal correction to Enthalpy 0.257068 Eh
Thermal correction to Gibbs Free Energy 0.198836 Eh
Sum of electronic and zero-point Energies -592.195398 Eh
Sum of electronic and thermal Energies -592.180639 Eh
Sum of electronic and thermal Enthalpies -592.179695 Eh
Sum of electronic and thermal Free Energies -592.237927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0605 0.1719 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6384 -85.4634 -88.7786 0.0004 0.0003 -0.1711

Report data Creative Commons License
This HTML file Creative Commons License