GENERAL INFO

Title: 000005078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 5
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: -855.577168592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9353 -1.9596 0.3962 4.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8851 -104.7258 -119.6891 -4.7847 8.1006 13.8260

JOB |

Energies

Energy Value Units
SCF Done: -855.577150965 Eh
Zero-point correction 0.320885 Eh
Thermal correction to Energy 0.339584 Eh
Thermal correction to Enthalpy 0.340528 Eh
Thermal correction to Gibbs Free Energy 0.269666 Eh
Sum of electronic and zero-point Energies -855.256265 Eh
Sum of electronic and thermal Energies -855.237567 Eh
Sum of electronic and thermal Enthalpies -855.236623 Eh
Sum of electronic and thermal Free Energies -855.307485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7641 2.2564 0.4795 4.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6561 -102.9264 -121.7316 -7.0787 -7.0071 -12.6443

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