GENERAL INFO

Title: 000298448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O
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: -836.217230450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2111 0.6535 -7.9172 8.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8190 -92.4779 -119.1706 -4.5012 -14.7946 -8.4556

JOB |

Energies

Energy Value Units
SCF Done: -836.217190937 Eh
Zero-point correction 0.279143 Eh
Thermal correction to Energy 0.297112 Eh
Thermal correction to Enthalpy 0.298056 Eh
Thermal correction to Gibbs Free Energy 0.230068 Eh
Sum of electronic and zero-point Energies -835.938048 Eh
Sum of electronic and thermal Energies -835.920079 Eh
Sum of electronic and thermal Enthalpies -835.919135 Eh
Sum of electronic and thermal Free Energies -835.987123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2040 0.8498 7.9889 8.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1758 -93.4487 -111.2544 4.2067 14.0537 -8.2785

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