GENERAL INFO

Title: 000062608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -835.992108822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3148 -0.8931 -0.1513 5.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5342 -95.1738 -125.2140 0.8510 0.3531 3.1523

JOB |

Energies

Energy Value Units
SCF Done: -835.992151416 Eh
Zero-point correction 0.266427 Eh
Thermal correction to Energy 0.282934 Eh
Thermal correction to Enthalpy 0.283879 Eh
Thermal correction to Gibbs Free Energy 0.221680 Eh
Sum of electronic and zero-point Energies -835.725724 Eh
Sum of electronic and thermal Energies -835.709217 Eh
Sum of electronic and thermal Enthalpies -835.708273 Eh
Sum of electronic and thermal Free Energies -835.770471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3493 0.6293 0.2396 5.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8780 -94.8921 -125.3218 -2.4569 0.9685 2.4613

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