GENERAL INFO

Title: 000183271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113433
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: -914.738741611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9618 -1.6061 0.5507 4.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3586 -114.5913 -129.5043 -17.1730 -9.5490 2.0906

JOB |

Energies

Energy Value Units
SCF Done: -914.738749715 Eh
Zero-point correction 0.338185 Eh
Thermal correction to Energy 0.358492 Eh
Thermal correction to Enthalpy 0.359436 Eh
Thermal correction to Gibbs Free Energy 0.287277 Eh
Sum of electronic and zero-point Energies -914.400565 Eh
Sum of electronic and thermal Energies -914.380258 Eh
Sum of electronic and thermal Enthalpies -914.379313 Eh
Sum of electronic and thermal Free Energies -914.451472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1215 -0.8325 -0.9477 4.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7418 -109.2049 -129.4629 16.4974 -5.9595 0.3248

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