GENERAL INFO

Title: 000004472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 2
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: -988.658180251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3778 1.8464 0.4495 3.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7546 -123.7839 -137.8834 13.1095 -11.1862 6.3875

JOB |

Energies

Energy Value Units
SCF Done: -988.658165850 Eh
Zero-point correction 0.318982 Eh
Thermal correction to Energy 0.339771 Eh
Thermal correction to Enthalpy 0.340715 Eh
Thermal correction to Gibbs Free Energy 0.262809 Eh
Sum of electronic and zero-point Energies -988.339184 Eh
Sum of electronic and thermal Energies -988.318395 Eh
Sum of electronic and thermal Enthalpies -988.317451 Eh
Sum of electronic and thermal Free Energies -988.395357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4102 -1.8278 -0.2255 3.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2597 -122.6161 -139.2456 -12.1255 12.5893 4.5717

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