GENERAL INFO

Title: 000004850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4660
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: -988.626686878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 -0.5614 -0.4637 0.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2453 -123.4413 -128.1353 -3.5772 -5.0292 1.2034

JOB |

Energies

Energy Value Units
SCF Done: -988.626700163 Eh
Zero-point correction 0.320641 Eh
Thermal correction to Energy 0.338362 Eh
Thermal correction to Enthalpy 0.339306 Eh
Thermal correction to Gibbs Free Energy 0.272551 Eh
Sum of electronic and zero-point Energies -988.306059 Eh
Sum of electronic and thermal Energies -988.288339 Eh
Sum of electronic and thermal Enthalpies -988.287394 Eh
Sum of electronic and thermal Free Energies -988.354149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 0.5695 0.4543 0.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0348 -123.5544 -128.2401 3.5687 4.8987 1.0083

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