GENERAL INFO

Title: 000145608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79230
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: -854.649056144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8657 0.1198 -0.0990 0.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1567 -113.1261 -117.0292 -7.5621 5.7177 -6.8023

JOB |

Energies

Energy Value Units
SCF Done: -854.649066452 Eh
Zero-point correction 0.230619 Eh
Thermal correction to Energy 0.246668 Eh
Thermal correction to Enthalpy 0.247612 Eh
Thermal correction to Gibbs Free Energy 0.185807 Eh
Sum of electronic and zero-point Energies -854.418447 Eh
Sum of electronic and thermal Energies -854.402399 Eh
Sum of electronic and thermal Enthalpies -854.401455 Eh
Sum of electronic and thermal Free Energies -854.463260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8658 -0.1546 -0.0016 0.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0865 -107.9553 -122.1538 -9.3979 -0.0356 -0.0277

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