GENERAL INFO

Title: 000287911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2
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: -799.588282213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7820 0.7593 6.0952 6.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8592 -110.6571 -94.8217 4.0072 6.6162 3.3072

JOB |

Energies

Energy Value Units
SCF Done: -799.588323943 Eh
Zero-point correction 0.228830 Eh
Thermal correction to Energy 0.244096 Eh
Thermal correction to Enthalpy 0.245040 Eh
Thermal correction to Gibbs Free Energy 0.184827 Eh
Sum of electronic and zero-point Energies -799.359494 Eh
Sum of electronic and thermal Energies -799.344228 Eh
Sum of electronic and thermal Enthalpies -799.343284 Eh
Sum of electronic and thermal Free Energies -799.403497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5417 6.2457 0.0228 6.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2411 -92.9159 -111.4112 8.0454 0.0334 -0.0164

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