GENERAL INFO

Title: 000057951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3
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: -705.763347988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2049 2.3482 0.2077 8.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9417 -88.1621 -106.7687 -8.2282 -0.7674 1.5496

JOB |

Energies

Energy Value Units
SCF Done: -705.763356074 Eh
Zero-point correction 0.259096 Eh
Thermal correction to Energy 0.274694 Eh
Thermal correction to Enthalpy 0.275638 Eh
Thermal correction to Gibbs Free Energy 0.214894 Eh
Sum of electronic and zero-point Energies -705.504261 Eh
Sum of electronic and thermal Energies -705.488662 Eh
Sum of electronic and thermal Enthalpies -705.487718 Eh
Sum of electronic and thermal Free Energies -705.548462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2190 2.3098 -0.0081 8.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9255 -88.0057 -106.8971 -8.7835 0.2425 0.0066

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