GENERAL INFO

Title: 000156646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95453
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: -891.300988253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6103 -1.2048 0.1117 2.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8070 -105.3535 -132.5204 -13.5487 -5.7375 -8.6888

JOB |

Energies

Energy Value Units
SCF Done: -891.300975986 Eh
Zero-point correction 0.283041 Eh
Thermal correction to Energy 0.301185 Eh
Thermal correction to Enthalpy 0.302130 Eh
Thermal correction to Gibbs Free Energy 0.236224 Eh
Sum of electronic and zero-point Energies -891.017935 Eh
Sum of electronic and thermal Energies -890.999791 Eh
Sum of electronic and thermal Enthalpies -890.998846 Eh
Sum of electronic and thermal Free Energies -891.064752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6182 1.1797 -0.1818 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3217 -106.8388 -131.2604 13.5135 4.9756 -10.3439

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