GENERAL INFO

Title: 000178495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104564
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: -1007.84821184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6175 -4.8353 1.0581 5.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9829 -115.3532 -141.8884 10.3498 -0.7358 1.9348

JOB |

Energies

Energy Value Units
SCF Done: -1007.84820724 Eh
Zero-point correction 0.343879 Eh
Thermal correction to Energy 0.365122 Eh
Thermal correction to Enthalpy 0.366066 Eh
Thermal correction to Gibbs Free Energy 0.292269 Eh
Sum of electronic and zero-point Energies -1007.504328 Eh
Sum of electronic and thermal Energies -1007.483085 Eh
Sum of electronic and thermal Enthalpies -1007.482141 Eh
Sum of electronic and thermal Free Energies -1007.555939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6539 4.8220 1.0275 5.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8909 -116.0928 -141.8701 10.2662 0.6321 -2.2039

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