GENERAL INFO

Title: 000138704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 6 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: -831.092005023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6618 -123.5308 -114.8159 -3.9660 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -831.092001999 Eh
Zero-point correction 0.170275 Eh
Thermal correction to Energy 0.186882 Eh
Thermal correction to Enthalpy 0.187826 Eh
Thermal correction to Gibbs Free Energy 0.124952 Eh
Sum of electronic and zero-point Energies -830.921727 Eh
Sum of electronic and thermal Energies -830.905120 Eh
Sum of electronic and thermal Enthalpies -830.904176 Eh
Sum of electronic and thermal Free Energies -830.967050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6966 -123.4963 -114.8158 -3.7035 0.0005 0.0002

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