GENERAL INFO

Title: 000012920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10427
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: -930.976646026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4962 -0.0237 0.0925 3.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3969 -134.9944 -106.1652 -0.1355 -0.4745 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -930.976646042 Eh
Zero-point correction 0.254714 Eh
Thermal correction to Energy 0.269958 Eh
Thermal correction to Enthalpy 0.270902 Eh
Thermal correction to Gibbs Free Energy 0.209935 Eh
Sum of electronic and zero-point Energies -930.721932 Eh
Sum of electronic and thermal Energies -930.706688 Eh
Sum of electronic and thermal Enthalpies -930.705744 Eh
Sum of electronic and thermal Free Energies -930.766711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4963 0.0050 0.0898 3.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1664 -134.9950 -106.1639 0.0163 0.4608 0.0003

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