GENERAL INFO

Title: 000242018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4
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: -796.707316718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0372 4.8664 0.0002 6.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4110 -90.5552 -117.2075 -17.1924 -0.0008 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -796.707320454 Eh
Zero-point correction 0.237557 Eh
Thermal correction to Energy 0.252317 Eh
Thermal correction to Enthalpy 0.253261 Eh
Thermal correction to Gibbs Free Energy 0.193978 Eh
Sum of electronic and zero-point Energies -796.469764 Eh
Sum of electronic and thermal Energies -796.455003 Eh
Sum of electronic and thermal Enthalpies -796.454059 Eh
Sum of electronic and thermal Free Energies -796.513342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9966 -4.8998 -0.0002 6.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7813 -90.9516 -117.2076 17.1985 0.0011 0.0009

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