GENERAL INFO

Title: 000087882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -838.558087469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3390 1.1862 -0.4288 3.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6937 -110.1596 -116.0950 12.8331 -3.0364 -3.8247

JOB |

Energies

Energy Value Units
SCF Done: -838.558101105 Eh
Zero-point correction 0.323782 Eh
Thermal correction to Energy 0.343022 Eh
Thermal correction to Enthalpy 0.343966 Eh
Thermal correction to Gibbs Free Energy 0.273012 Eh
Sum of electronic and zero-point Energies -838.234319 Eh
Sum of electronic and thermal Energies -838.215079 Eh
Sum of electronic and thermal Enthalpies -838.214135 Eh
Sum of electronic and thermal Free Energies -838.285089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2758 1.3921 -0.2627 3.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4423 -109.6857 -117.4632 13.3178 0.7875 -1.6280

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