GENERAL INFO

Title: 000234070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138271
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: -782.183684436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3635 7.6158 -0.0134 7.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4672 -96.6496 -111.4660 -1.3872 0.0097 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -782.183694080 Eh
Zero-point correction 0.285580 Eh
Thermal correction to Energy 0.302703 Eh
Thermal correction to Enthalpy 0.303648 Eh
Thermal correction to Gibbs Free Energy 0.240209 Eh
Sum of electronic and zero-point Energies -781.898114 Eh
Sum of electronic and thermal Energies -781.880991 Eh
Sum of electronic and thermal Enthalpies -781.880046 Eh
Sum of electronic and thermal Free Energies -781.943486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4203 7.6129 -0.0008 7.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6142 -97.2799 -111.4662 2.5599 0.0079 -0.0150

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