GENERAL INFO

Title: 000189732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116866
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: -705.792078315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3425 0.7601 3.3867 3.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2703 -92.5080 -99.7776 0.1024 11.9678 -1.7634

JOB |

Energies

Energy Value Units
SCF Done: -705.792102973 Eh
Zero-point correction 0.261610 Eh
Thermal correction to Energy 0.276486 Eh
Thermal correction to Enthalpy 0.277431 Eh
Thermal correction to Gibbs Free Energy 0.219008 Eh
Sum of electronic and zero-point Energies -705.530493 Eh
Sum of electronic and thermal Energies -705.515616 Eh
Sum of electronic and thermal Enthalpies -705.514672 Eh
Sum of electronic and thermal Free Energies -705.573095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3876 -1.1816 -3.2440 3.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2503 -93.1640 -99.1425 -1.5469 -11.5201 -2.8074

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