GENERAL INFO

Title: 000122922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3
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: -703.405004351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1360 -5.1879 -0.0002 5.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2214 -95.2872 -96.4216 -17.4560 -0.0012 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -703.405004951 Eh
Zero-point correction 0.216207 Eh
Thermal correction to Energy 0.228763 Eh
Thermal correction to Enthalpy 0.229707 Eh
Thermal correction to Gibbs Free Energy 0.177052 Eh
Sum of electronic and zero-point Energies -703.188797 Eh
Sum of electronic and thermal Energies -703.176242 Eh
Sum of electronic and thermal Enthalpies -703.175298 Eh
Sum of electronic and thermal Free Energies -703.227953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0409 -5.1896 -0.0019 5.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5832 -96.1755 -96.4214 16.9304 0.0063 -0.0104

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