GENERAL INFO

Title: 000259113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.525463303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4957 -3.3946 -1.2980 3.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7822 -87.7431 -103.4171 0.0800 -1.0320 2.3191

JOB |

Energies

Energy Value Units
SCF Done: -761.525456512 Eh
Zero-point correction 0.223966 Eh
Thermal correction to Energy 0.238459 Eh
Thermal correction to Enthalpy 0.239403 Eh
Thermal correction to Gibbs Free Energy 0.180974 Eh
Sum of electronic and zero-point Energies -761.301490 Eh
Sum of electronic and thermal Energies -761.286998 Eh
Sum of electronic and thermal Enthalpies -761.286054 Eh
Sum of electronic and thermal Free Energies -761.344482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5072 3.3377 1.4339 3.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7735 -87.9095 -103.3443 -0.1029 0.9733 2.7972

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