GENERAL INFO

Title: 000121868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -875.488394787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2681 1.4118 0.4302 11.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3941 -103.3300 -119.7168 -5.7223 0.9689 0.9156

JOB |

Energies

Energy Value Units
SCF Done: -875.488473736 Eh
Zero-point correction 0.312690 Eh
Thermal correction to Energy 0.328666 Eh
Thermal correction to Enthalpy 0.329610 Eh
Thermal correction to Gibbs Free Energy 0.269132 Eh
Sum of electronic and zero-point Energies -875.175784 Eh
Sum of electronic and thermal Energies -875.159808 Eh
Sum of electronic and thermal Enthalpies -875.158864 Eh
Sum of electronic and thermal Free Energies -875.219342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2673 -1.4431 -0.3320 11.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2119 -103.3939 -119.7290 6.1793 -1.5573 -0.5095

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