GENERAL INFO

Title: 000235470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O
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: -914.756793152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7594 -9.4119 0.3870 9.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8456 -112.6791 -128.8519 30.3548 -0.6191 -0.8104

JOB |

Energies

Energy Value Units
SCF Done: -914.756802160 Eh
Zero-point correction 0.335475 Eh
Thermal correction to Energy 0.356192 Eh
Thermal correction to Enthalpy 0.357137 Eh
Thermal correction to Gibbs Free Energy 0.288047 Eh
Sum of electronic and zero-point Energies -914.421327 Eh
Sum of electronic and thermal Energies -914.400610 Eh
Sum of electronic and thermal Enthalpies -914.399666 Eh
Sum of electronic and thermal Free Energies -914.468755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5523 -9.4729 0.3138 9.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6933 -114.4578 -128.8515 30.8180 -0.3643 -0.8530

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