GENERAL INFO

Title: 000068864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -783.082282512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4680 4.8139 -0.3800 4.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0526 -111.0194 -107.9517 -7.0977 4.0986 0.3491

JOB |

Energies

Energy Value Units
SCF Done: -783.082298605 Eh
Zero-point correction 0.295422 Eh
Thermal correction to Energy 0.311737 Eh
Thermal correction to Enthalpy 0.312681 Eh
Thermal correction to Gibbs Free Energy 0.248422 Eh
Sum of electronic and zero-point Energies -782.786877 Eh
Sum of electronic and thermal Energies -782.770561 Eh
Sum of electronic and thermal Enthalpies -782.769617 Eh
Sum of electronic and thermal Free Energies -782.833876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0683 4.6959 0.5838 4.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2212 -109.0670 -108.3629 -8.2286 1.7959 0.3777

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