GENERAL INFO

Title: 000178492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 5
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: -1007.85149006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5998 -4.2227 0.6941 5.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0137 -114.5606 -141.5107 10.4586 -0.6913 2.2607

JOB |

Energies

Energy Value Units
SCF Done: -1007.85148833 Eh
Zero-point correction 0.343422 Eh
Thermal correction to Energy 0.364944 Eh
Thermal correction to Enthalpy 0.365888 Eh
Thermal correction to Gibbs Free Energy 0.291039 Eh
Sum of electronic and zero-point Energies -1007.508066 Eh
Sum of electronic and thermal Energies -1007.486544 Eh
Sum of electronic and thermal Enthalpies -1007.485600 Eh
Sum of electronic and thermal Free Energies -1007.560449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5993 -4.2292 0.6564 5.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0711 -114.9356 -141.4380 10.3487 -0.6104 2.5407

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