GENERAL INFO

Title: 000282533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3
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: -744.988003986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2046 1.3824 -0.6798 2.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3358 -97.6676 -105.7103 -5.3372 -1.0688 -2.6141

JOB |

Energies

Energy Value Units
SCF Done: -744.987978600 Eh
Zero-point correction 0.286764 Eh
Thermal correction to Energy 0.303399 Eh
Thermal correction to Enthalpy 0.304343 Eh
Thermal correction to Gibbs Free Energy 0.237670 Eh
Sum of electronic and zero-point Energies -744.701215 Eh
Sum of electronic and thermal Energies -744.684580 Eh
Sum of electronic and thermal Enthalpies -744.683635 Eh
Sum of electronic and thermal Free Energies -744.750309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2801 1.3891 -0.3235 2.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5393 -97.7467 -106.6268 -4.4754 -2.0237 -0.2470

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