GENERAL INFO

Title: 000065752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -932.034676527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9282 -1.8902 0.2073 2.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8109 -118.0009 -131.5667 11.3926 0.5216 -1.6284

JOB |

Energies

Energy Value Units
SCF Done: -932.034675954 Eh
Zero-point correction 0.269840 Eh
Thermal correction to Energy 0.285541 Eh
Thermal correction to Enthalpy 0.286485 Eh
Thermal correction to Gibbs Free Energy 0.226924 Eh
Sum of electronic and zero-point Energies -931.764836 Eh
Sum of electronic and thermal Energies -931.749135 Eh
Sum of electronic and thermal Enthalpies -931.748191 Eh
Sum of electronic and thermal Free Energies -931.807752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9314 -1.8894 0.1831 2.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8541 -117.7895 -131.6058 11.3237 0.6266 -1.4807

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