GENERAL INFO

Title: 000203480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -914.687557972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6040 0.7983 1.9612 4.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9446 -121.1286 -113.4756 -13.1887 6.4283 2.4676

JOB |

Energies

Energy Value Units
SCF Done: -914.687619316 Eh
Zero-point correction 0.338865 Eh
Thermal correction to Energy 0.357740 Eh
Thermal correction to Enthalpy 0.358684 Eh
Thermal correction to Gibbs Free Energy 0.291292 Eh
Sum of electronic and zero-point Energies -914.348754 Eh
Sum of electronic and thermal Energies -914.329879 Eh
Sum of electronic and thermal Enthalpies -914.328935 Eh
Sum of electronic and thermal Free Energies -914.396327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5883 2.0743 0.5402 4.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1070 -112.9086 -122.0717 -3.9862 14.4624 1.2279

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