GENERAL INFO

Title: 000090682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -758.633070644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.3239 0.0002 1.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1247 -86.2422 -103.4859 -0.0024 -2.5843 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -758.633116924 Eh
Zero-point correction 0.231620 Eh
Thermal correction to Energy 0.245747 Eh
Thermal correction to Enthalpy 0.246691 Eh
Thermal correction to Gibbs Free Energy 0.189666 Eh
Sum of electronic and zero-point Energies -758.401497 Eh
Sum of electronic and thermal Energies -758.387370 Eh
Sum of electronic and thermal Enthalpies -758.386425 Eh
Sum of electronic and thermal Free Energies -758.443451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3238 -0.0002 1.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9826 -86.1696 -103.6277 -0.0004 -2.2780 -0.0001

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