GENERAL INFO

Title: 000044353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4
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: -875.197777539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4672 0.0029 1.5852 8.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2576 -127.6672 -117.0575 -7.9610 -18.4840 4.6912

JOB |

Energies

Energy Value Units
SCF Done: -875.197832525 Eh
Zero-point correction 0.292781 Eh
Thermal correction to Energy 0.310848 Eh
Thermal correction to Enthalpy 0.311792 Eh
Thermal correction to Gibbs Free Energy 0.245117 Eh
Sum of electronic and zero-point Energies -874.905052 Eh
Sum of electronic and thermal Energies -874.886985 Eh
Sum of electronic and thermal Enthalpies -874.886040 Eh
Sum of electronic and thermal Free Energies -874.952715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5335 -1.1788 -0.0082 8.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7288 -113.5921 -129.4915 -21.0588 -0.1442 -0.0887

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