GENERAL INFO

Title: 000271459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3
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: -784.266840781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0291 -0.3932 -0.2250 0.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6422 -99.1641 -119.4232 -7.4596 0.9635 -4.3155

JOB |

Energies

Energy Value Units
SCF Done: -784.266824067 Eh
Zero-point correction 0.314522 Eh
Thermal correction to Energy 0.332531 Eh
Thermal correction to Enthalpy 0.333475 Eh
Thermal correction to Gibbs Free Energy 0.266357 Eh
Sum of electronic and zero-point Energies -783.952302 Eh
Sum of electronic and thermal Energies -783.934293 Eh
Sum of electronic and thermal Enthalpies -783.933349 Eh
Sum of electronic and thermal Free Energies -784.000467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0495 0.3920 0.2233 0.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0902 -99.8561 -119.3764 7.5835 -1.4735 -4.5172

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