GENERAL INFO

Title: 000183302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 O 1
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: -914.732223905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2163 -0.3820 0.7271 0.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1627 -120.9709 -127.8504 -17.0708 -7.8143 6.2410

JOB |

Energies

Energy Value Units
SCF Done: -914.732202857 Eh
Zero-point correction 0.336969 Eh
Thermal correction to Energy 0.356925 Eh
Thermal correction to Enthalpy 0.357869 Eh
Thermal correction to Gibbs Free Energy 0.287213 Eh
Sum of electronic and zero-point Energies -914.395234 Eh
Sum of electronic and thermal Energies -914.375278 Eh
Sum of electronic and thermal Enthalpies -914.374334 Eh
Sum of electronic and thermal Free Energies -914.444990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 -0.0840 0.8133 0.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9210 -117.0023 -131.1720 -18.8367 -1.4595 2.5762

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