GENERAL INFO

Title: 000048873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -778.270198438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9194 0.9829 -0.4521 5.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1396 -126.5345 -109.9880 3.4554 1.5109 -1.9545

JOB |

Energies

Energy Value Units
SCF Done: -778.270099800 Eh
Zero-point correction 0.287449 Eh
Thermal correction to Energy 0.303213 Eh
Thermal correction to Enthalpy 0.304157 Eh
Thermal correction to Gibbs Free Energy 0.243391 Eh
Sum of electronic and zero-point Energies -777.982651 Eh
Sum of electronic and thermal Energies -777.966887 Eh
Sum of electronic and thermal Enthalpies -777.965943 Eh
Sum of electronic and thermal Free Energies -778.026708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8599 1.2856 -0.3126 5.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2252 -127.0620 -109.8629 2.1519 1.3127 -1.2119

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