GENERAL INFO

Title: 000160314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4
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: -838.307813349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0019 -0.0066 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5566 -105.9065 -123.3662 11.3809 11.5316 0.7701

JOB |

Energies

Energy Value Units
SCF Done: -838.307803698 Eh
Zero-point correction 0.307300 Eh
Thermal correction to Energy 0.325910 Eh
Thermal correction to Enthalpy 0.326855 Eh
Thermal correction to Gibbs Free Energy 0.255196 Eh
Sum of electronic and zero-point Energies -838.000504 Eh
Sum of electronic and thermal Energies -837.981893 Eh
Sum of electronic and thermal Enthalpies -837.980949 Eh
Sum of electronic and thermal Free Energies -838.052608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0016 0.0067 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0905 -105.7488 -122.9903 -12.1802 -12.1191 0.1855

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