GENERAL INFO

Title: 000064775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 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: -854.531774182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5624 7.4864 0.9096 7.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4313 -129.9545 -121.2741 -20.7267 1.3603 -8.0668

JOB |

Energies

Energy Value Units
SCF Done: -854.531666518 Eh
Zero-point correction 0.305972 Eh
Thermal correction to Energy 0.326774 Eh
Thermal correction to Enthalpy 0.327719 Eh
Thermal correction to Gibbs Free Energy 0.255148 Eh
Sum of electronic and zero-point Energies -854.225694 Eh
Sum of electronic and thermal Energies -854.204892 Eh
Sum of electronic and thermal Enthalpies -854.203948 Eh
Sum of electronic and thermal Free Energies -854.276518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 -7.2228 0.9029 7.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0271 -137.7915 -116.4999 12.7025 -10.9075 -5.9678

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