GENERAL INFO

Title: 000104916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86950
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: -854.663236888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2879 -6.2293 1.3436 6.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6745 -113.3217 -120.3733 2.6584 0.5931 0.7486

JOB |

Energies

Energy Value Units
SCF Done: -854.663275057 Eh
Zero-point correction 0.233188 Eh
Thermal correction to Energy 0.247898 Eh
Thermal correction to Enthalpy 0.248842 Eh
Thermal correction to Gibbs Free Energy 0.190899 Eh
Sum of electronic and zero-point Energies -854.430087 Eh
Sum of electronic and thermal Energies -854.415377 Eh
Sum of electronic and thermal Enthalpies -854.414433 Eh
Sum of electronic and thermal Free Energies -854.472376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 -6.2789 1.1026 6.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6452 -113.6174 -120.2674 2.7793 0.6633 0.9163

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