GENERAL INFO

Title: 000064467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -932.894725329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9990 0.2282 0.2345 6.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8491 -149.3671 -132.0994 -6.9844 -0.4947 1.1660

JOB |

Energies

Energy Value Units
SCF Done: -932.894704996 Eh
Zero-point correction 0.358312 Eh
Thermal correction to Energy 0.376675 Eh
Thermal correction to Enthalpy 0.377619 Eh
Thermal correction to Gibbs Free Energy 0.311184 Eh
Sum of electronic and zero-point Energies -932.536393 Eh
Sum of electronic and thermal Energies -932.518030 Eh
Sum of electronic and thermal Enthalpies -932.517086 Eh
Sum of electronic and thermal Free Energies -932.583521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9850 0.4139 -0.3208 6.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7499 -149.7569 -132.1659 6.7959 -0.6803 -1.2961

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