GENERAL INFO

Title: 000178493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104574
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: -1007.85110749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1188 -4.3704 1.2231 5.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1594 -116.9224 -142.0407 12.1917 -0.9356 1.6080

JOB |

Energies

Energy Value Units
SCF Done: -1007.85110264 Eh
Zero-point correction 0.343427 Eh
Thermal correction to Energy 0.364928 Eh
Thermal correction to Enthalpy 0.365872 Eh
Thermal correction to Gibbs Free Energy 0.291325 Eh
Sum of electronic and zero-point Energies -1007.507675 Eh
Sum of electronic and thermal Energies -1007.486175 Eh
Sum of electronic and thermal Enthalpies -1007.485231 Eh
Sum of electronic and thermal Free Energies -1007.559778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1579 4.3600 1.1916 5.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8831 -117.5967 -142.0149 12.2522 0.8762 -1.8909

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