GENERAL INFO

Title: 000082687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 3 O 1
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: -854.661450643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5180 -0.3150 -0.0019 7.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2596 -104.1307 -122.1545 10.2156 -0.0144 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -854.661449268 Eh
Zero-point correction 0.232705 Eh
Thermal correction to Energy 0.247548 Eh
Thermal correction to Enthalpy 0.248493 Eh
Thermal correction to Gibbs Free Energy 0.191367 Eh
Sum of electronic and zero-point Energies -854.428744 Eh
Sum of electronic and thermal Energies -854.413901 Eh
Sum of electronic and thermal Enthalpies -854.412957 Eh
Sum of electronic and thermal Free Energies -854.470083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5197 -0.2733 -0.0019 7.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4881 -104.0075 -122.1545 10.2485 -0.0127 -0.0023

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