GENERAL INFO

Title: 000023578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -853.641211322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2084 0.5212 1.0649 7.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6328 -111.0404 -105.8232 17.9075 -7.4007 4.4617

JOB |

Energies

Energy Value Units
SCF Done: -853.641193563 Eh
Zero-point correction 0.224998 Eh
Thermal correction to Energy 0.239922 Eh
Thermal correction to Enthalpy 0.240866 Eh
Thermal correction to Gibbs Free Energy 0.179617 Eh
Sum of electronic and zero-point Energies -853.416195 Eh
Sum of electronic and thermal Energies -853.401272 Eh
Sum of electronic and thermal Enthalpies -853.400328 Eh
Sum of electronic and thermal Free Energies -853.461577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2660 0.2966 -0.6973 7.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9925 -115.1517 -103.5763 -19.7896 -3.2254 -0.7654

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