GENERAL INFO

Title: 000248686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O
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: -723.194068959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0222 -3.8089 1.0143 6.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7756 -96.9342 -102.1938 16.6384 -6.1961 -3.3390

JOB |

Energies

Energy Value Units
SCF Done: -723.194071482 Eh
Zero-point correction 0.202029 Eh
Thermal correction to Energy 0.215228 Eh
Thermal correction to Enthalpy 0.216172 Eh
Thermal correction to Gibbs Free Energy 0.160071 Eh
Sum of electronic and zero-point Energies -722.992042 Eh
Sum of electronic and thermal Energies -722.978843 Eh
Sum of electronic and thermal Enthalpies -722.977899 Eh
Sum of electronic and thermal Free Energies -723.034001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8331 -4.1630 0.2680 6.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7235 -97.4610 -103.7342 -17.5018 -0.1049 1.4842

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