GENERAL INFO

Title: 000249777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4
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: -835.960736849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1631 -0.1575 -0.0763 1.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6481 -113.7284 -111.9827 6.4839 1.1639 5.2527

JOB |

Energies

Energy Value Units
SCF Done: -835.960715314 Eh
Zero-point correction 0.266011 Eh
Thermal correction to Energy 0.282658 Eh
Thermal correction to Enthalpy 0.283603 Eh
Thermal correction to Gibbs Free Energy 0.220923 Eh
Sum of electronic and zero-point Energies -835.694704 Eh
Sum of electronic and thermal Energies -835.678057 Eh
Sum of electronic and thermal Enthalpies -835.677113 Eh
Sum of electronic and thermal Free Energies -835.739792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1756 0.0496 0.0240 1.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3860 -109.9757 -114.2245 -8.1196 0.5335 5.2214

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