GENERAL INFO

Title: 000292076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O
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: -782.104657886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1951 -6.8440 1.8984 7.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0964 -112.4736 -106.4456 16.6960 1.6993 -1.0661

JOB |

Energies

Energy Value Units
SCF Done: -782.104858846 Eh
Zero-point correction 0.284097 Eh
Thermal correction to Energy 0.301592 Eh
Thermal correction to Enthalpy 0.302536 Eh
Thermal correction to Gibbs Free Energy 0.238246 Eh
Sum of electronic and zero-point Energies -781.820762 Eh
Sum of electronic and thermal Energies -781.803267 Eh
Sum of electronic and thermal Enthalpies -781.802323 Eh
Sum of electronic and thermal Free Energies -781.866613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2683 6.8853 2.8452 7.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6443 -117.7149 -107.4636 15.0064 1.1003 -1.7765

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