GENERAL INFO

Title: 000114785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90062
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: -783.058954959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1397 -0.0516 -0.1920 6.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8645 -113.5437 -105.3273 -0.0525 0.8892 7.1754

JOB |

Energies

Energy Value Units
SCF Done: -783.058962266 Eh
Zero-point correction 0.294728 Eh
Thermal correction to Energy 0.310884 Eh
Thermal correction to Enthalpy 0.311828 Eh
Thermal correction to Gibbs Free Energy 0.249277 Eh
Sum of electronic and zero-point Energies -782.764234 Eh
Sum of electronic and thermal Energies -782.748078 Eh
Sum of electronic and thermal Enthalpies -782.747134 Eh
Sum of electronic and thermal Free Energies -782.809686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1397 -0.1997 0.0034 6.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8859 -101.1853 -117.6929 -0.6731 0.0310 -0.5126

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