GENERAL INFO

Title: 000267618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3
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: -703.431215971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0780 0.1975 0.2031 1.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3749 -81.8025 -99.2351 -2.1126 -0.7089 -7.4340

JOB |

Energies

Energy Value Units
SCF Done: -703.431224068 Eh
Zero-point correction 0.217357 Eh
Thermal correction to Energy 0.230236 Eh
Thermal correction to Enthalpy 0.231180 Eh
Thermal correction to Gibbs Free Energy 0.177790 Eh
Sum of electronic and zero-point Energies -703.213867 Eh
Sum of electronic and thermal Energies -703.200988 Eh
Sum of electronic and thermal Enthalpies -703.200044 Eh
Sum of electronic and thermal Free Energies -703.253434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0822 -0.1587 -0.2130 1.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3512 -79.3010 -101.7411 1.7172 0.8272 -2.6270

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