GENERAL INFO

Title: 000269710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -747.388480780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1417 2.4379 2.7776 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9419 -106.7936 -114.6166 -11.7822 -12.4389 -10.8983

JOB |

Energies

Energy Value Units
SCF Done: -747.388382134 Eh
Zero-point correction 0.330695 Eh
Thermal correction to Energy 0.348254 Eh
Thermal correction to Enthalpy 0.349198 Eh
Thermal correction to Gibbs Free Energy 0.285024 Eh
Sum of electronic and zero-point Energies -747.057687 Eh
Sum of electronic and thermal Energies -747.040129 Eh
Sum of electronic and thermal Enthalpies -747.039184 Eh
Sum of electronic and thermal Free Energies -747.103358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1839 1.0939 -3.5281 3.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5612 -100.1580 -121.9075 5.6456 -15.7222 4.7083

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