GENERAL INFO

Title: 000223744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5
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: -893.655213881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4890 -1.8530 0.1685 3.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3214 -122.3496 -119.2798 4.5004 -3.6877 -0.2110

JOB |

Energies

Energy Value Units
SCF Done: -893.655224445 Eh
Zero-point correction 0.326645 Eh
Thermal correction to Energy 0.346094 Eh
Thermal correction to Enthalpy 0.347038 Eh
Thermal correction to Gibbs Free Energy 0.276528 Eh
Sum of electronic and zero-point Energies -893.328579 Eh
Sum of electronic and thermal Energies -893.309131 Eh
Sum of electronic and thermal Enthalpies -893.308187 Eh
Sum of electronic and thermal Free Energies -893.378696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3889 1.9868 0.0171 3.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0014 -121.6881 -119.5932 -4.7042 3.4946 -0.3636

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