GENERAL INFO

Title: 000281034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N4
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: -954.877716143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2254 -1.9288 -3.4890 4.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4020 -127.6843 -141.0256 1.2254 6.0905 -2.0068

JOB |

Energies

Energy Value Units
SCF Done: -954.877685070 Eh
Zero-point correction 0.373785 Eh
Thermal correction to Energy 0.393336 Eh
Thermal correction to Enthalpy 0.394281 Eh
Thermal correction to Gibbs Free Energy 0.323739 Eh
Sum of electronic and zero-point Energies -954.503900 Eh
Sum of electronic and thermal Energies -954.484349 Eh
Sum of electronic and thermal Enthalpies -954.483404 Eh
Sum of electronic and thermal Free Energies -954.553946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2579 1.9569 -3.4615 4.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3866 -128.0081 -141.2402 1.6224 -5.9933 2.4046

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