GENERAL INFO

Title: 000135675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 O 2
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: -930.969899996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0115 -2.3781 4.2699 7.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3604 -112.9772 -130.7107 16.2762 -18.3589 -2.5891

JOB |

Energies

Energy Value Units
SCF Done: -930.969894726 Eh
Zero-point correction 0.257276 Eh
Thermal correction to Energy 0.274804 Eh
Thermal correction to Enthalpy 0.275748 Eh
Thermal correction to Gibbs Free Energy 0.209008 Eh
Sum of electronic and zero-point Energies -930.712619 Eh
Sum of electronic and thermal Energies -930.695091 Eh
Sum of electronic and thermal Enthalpies -930.694146 Eh
Sum of electronic and thermal Free Energies -930.760886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3721 2.3582 -3.8182 7.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1158 -112.0146 -127.7947 -15.2048 14.9975 -3.7084

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