GENERAL INFO

Title: 000002954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -891.301497882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 -4.1911 -0.8028 4.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1687 -116.6779 -132.3184 9.6414 -10.7008 0.0958

JOB |

Energies

Energy Value Units
SCF Done: -891.301510247 Eh
Zero-point correction 0.283045 Eh
Thermal correction to Energy 0.301177 Eh
Thermal correction to Enthalpy 0.302121 Eh
Thermal correction to Gibbs Free Energy 0.236010 Eh
Sum of electronic and zero-point Energies -891.018465 Eh
Sum of electronic and thermal Energies -891.000334 Eh
Sum of electronic and thermal Enthalpies -890.999390 Eh
Sum of electronic and thermal Free Energies -891.065500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6738 4.2089 0.6707 4.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4221 -116.7078 -131.9774 -9.0359 11.9963 -0.4834

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