GENERAL INFO

Title: 000294187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3
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: -860.393304829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5918 4.0052 0.1275 4.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3232 -108.4317 -130.0813 1.9147 -1.9860 2.2676

JOB |

Energies

Energy Value Units
SCF Done: -860.393291752 Eh
Zero-point correction 0.330901 Eh
Thermal correction to Energy 0.348139 Eh
Thermal correction to Enthalpy 0.349084 Eh
Thermal correction to Gibbs Free Energy 0.284769 Eh
Sum of electronic and zero-point Energies -860.062390 Eh
Sum of electronic and thermal Energies -860.045152 Eh
Sum of electronic and thermal Enthalpies -860.044208 Eh
Sum of electronic and thermal Free Energies -860.108522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7909 -3.8687 0.1362 4.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3432 -108.9536 -130.3889 -1.4448 1.5637 0.9177

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