GENERAL INFO

Title: 000127504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66598
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: -914.663151398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6328 -2.3438 -0.9892 2.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2689 -115.6568 -128.0041 -1.6417 3.2902 0.7916

JOB |

Energies

Energy Value Units
SCF Done: -914.663097859 Eh
Zero-point correction 0.335987 Eh
Thermal correction to Energy 0.355875 Eh
Thermal correction to Enthalpy 0.356819 Eh
Thermal correction to Gibbs Free Energy 0.284102 Eh
Sum of electronic and zero-point Energies -914.327111 Eh
Sum of electronic and thermal Energies -914.307223 Eh
Sum of electronic and thermal Enthalpies -914.306279 Eh
Sum of electronic and thermal Free Energies -914.378996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6839 2.4902 -0.4553 2.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0538 -115.9891 -127.8138 -1.2798 -3.5641 1.7946

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